REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bf1_1_B DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.284 176.300 -0.027 0.000 1.140 -2 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 -2 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 -1 D N 3.059 123.428 120.400 -0.052 0.000 2.412 -1 D HA 0.343 4.978 4.640 -0.007 0.000 0.276 -1 D C -2.450 173.767 176.300 -0.138 0.000 1.196 -1 D CA -0.905 53.054 54.000 -0.068 0.000 0.905 -1 D CB 1.193 41.954 40.800 -0.065 0.000 1.081 -1 D HN 0.208 nan 8.370 nan 0.000 0.502 0 P HA 0.032 nan 4.420 nan 0.000 0.268 0 P C -0.096 176.818 177.300 -0.644 0.000 1.204 0 P CA -0.260 62.596 63.100 -0.408 0.000 0.768 0 P CB 1.132 32.543 31.700 -0.481 0.000 0.842 1 M N 4.174 123.459 119.600 -0.525 0.000 2.146 1 M HA 0.251 4.727 4.480 -0.007 0.000 0.357 1 M C -1.251 174.681 176.300 -0.612 0.000 1.261 1 M CA -0.229 54.813 55.300 -0.429 0.000 1.106 1 M CB 0.115 32.593 32.600 -0.204 0.000 1.612 1 M HN 0.236 nan 8.290 nan 0.000 0.470 2 Y N 4.400 124.582 120.300 -0.197 0.000 2.377 2 Y HA 0.491 5.037 4.550 -0.007 0.000 0.339 2 Y C -0.630 175.229 175.900 -0.068 0.000 1.011 2 Y CA -1.013 56.909 58.100 -0.297 0.000 1.093 2 Y CB 1.322 39.387 38.460 -0.659 0.000 1.201 2 Y HN 0.576 nan 8.280 nan 0.000 0.455 3 L N 4.737 126.032 121.223 0.119 0.000 2.276 3 L HA 0.549 4.884 4.340 -0.007 0.000 0.286 3 L C -1.256 175.781 176.870 0.279 0.000 1.061 3 L CA -0.276 54.676 54.840 0.187 0.000 0.807 3 L CB 0.218 42.339 42.059 0.103 0.000 1.177 3 L HN 0.535 nan 8.230 nan 0.000 0.429 4 L N 5.905 127.302 121.223 0.291 0.000 2.329 4 L HA 0.724 5.060 4.340 -0.007 0.000 0.279 4 L C -0.892 176.046 176.870 0.114 0.000 1.014 4 L CA -0.860 54.123 54.840 0.237 0.000 0.814 4 L CB 1.904 44.128 42.059 0.276 0.000 1.257 4 L HN 0.273 nan 8.230 nan 0.000 0.424 5 V N 0.816 120.726 119.914 -0.006 0.000 2.531 5 V HA 0.352 4.468 4.120 -0.007 0.000 0.301 5 V C -1.138 174.834 176.094 -0.202 0.000 1.034 5 V CA -0.454 61.722 62.300 -0.207 0.000 0.865 5 V CB 2.091 33.791 31.823 -0.205 0.000 0.995 5 V HN 0.721 nan 8.190 nan 0.000 0.424 6 D N 3.680 123.923 120.400 -0.263 0.000 2.461 6 D HA 0.411 5.046 4.640 -0.007 0.000 0.240 6 D C -0.684 175.497 176.300 -0.199 0.000 1.094 6 D CA -0.240 53.651 54.000 -0.181 0.000 0.868 6 D CB 1.734 42.452 40.800 -0.136 0.000 1.062 6 D HN 0.266 nan 8.370 nan 0.000 0.530 7 V N 4.170 124.003 119.914 -0.136 0.000 2.372 7 V HA 0.622 4.738 4.120 -0.007 0.000 0.261 7 V C 1.276 177.336 176.094 -0.058 0.000 1.055 7 V CA -0.340 61.905 62.300 -0.093 0.000 0.930 7 V CB 0.754 32.565 31.823 -0.020 0.000 1.031 7 V HN 0.598 nan 8.190 nan 0.000 0.479 8 G N 3.031 111.799 108.800 -0.054 0.000 2.511 8 G HA2 0.233 4.189 3.960 -0.007 0.000 0.316 8 G HA3 0.233 4.189 3.960 -0.007 0.000 0.316 8 G C 0.663 175.532 174.900 -0.052 0.000 1.210 8 G CA -0.566 44.507 45.100 -0.045 0.000 0.969 8 G HN 0.526 nan 8.290 nan 0.000 0.492 9 N N -0.844 117.820 118.700 -0.060 0.000 2.309 9 N HA -0.124 4.611 4.740 -0.007 0.000 0.182 9 N C 2.208 177.650 175.510 -0.113 0.000 1.018 9 N CA 1.918 54.925 53.050 -0.072 0.000 0.876 9 N CB 0.174 38.626 38.487 -0.059 0.000 0.972 9 N HN 0.638 nan 8.380 nan 0.000 0.434 10 T N -2.710 111.741 114.554 -0.171 0.000 3.085 10 T HA 0.107 4.453 4.350 -0.007 0.000 0.241 10 T C 0.651 175.083 174.700 -0.447 0.000 0.988 10 T CA 0.179 62.069 62.100 -0.350 0.000 1.117 10 T CB 0.266 68.842 68.868 -0.487 0.000 0.978 10 T HN -0.007 nan 8.240 nan 0.000 0.454 11 H N 0.727 119.772 119.070 -0.041 0.000 2.622 11 H HA 0.744 5.296 4.556 -0.008 0.000 0.363 11 H C -1.032 174.267 175.328 -0.048 0.000 1.151 11 H CA -0.819 55.209 56.048 -0.033 0.000 1.184 11 H CB 2.095 31.836 29.762 -0.036 0.000 1.643 11 H HN 0.163 nan 8.280 nan 0.000 0.531 12 S N 1.519 117.280 115.700 0.101 0.000 2.449 12 S HA 0.343 4.809 4.470 -0.007 0.000 0.310 12 S C -0.024 174.476 174.600 -0.166 0.000 1.096 12 S CA -0.713 57.435 58.200 -0.086 0.000 1.095 12 S CB 1.378 64.521 63.200 -0.095 0.000 1.007 12 S HN 0.256 nan 8.310 nan 0.000 0.474 13 V N 4.401 124.140 119.914 -0.291 0.000 2.439 13 V HA 0.493 4.609 4.120 -0.007 0.000 0.282 13 V C -0.946 174.905 176.094 -0.405 0.000 1.039 13 V CA -0.404 61.780 62.300 -0.194 0.000 0.913 13 V CB 0.486 32.246 31.823 -0.105 0.000 0.983 13 V HN 0.756 nan 8.190 nan 0.000 0.460 14 F N 2.812 122.845 119.950 0.139 0.000 2.467 14 F HA 0.650 5.172 4.527 -0.007 0.000 0.336 14 F C 0.366 176.360 175.800 0.323 0.000 1.123 14 F CA -0.221 57.897 58.000 0.197 0.000 0.964 14 F CB 2.080 41.180 39.000 0.166 0.000 1.136 14 F HN 0.432 nan 8.300 nan 0.000 0.447 15 S N 4.554 120.499 115.700 0.409 0.000 2.541 15 S HA 0.811 5.277 4.470 -0.007 0.000 0.280 15 S C -0.883 173.951 174.600 0.389 0.000 1.112 15 S CA -0.649 57.773 58.200 0.371 0.000 0.925 15 S CB 0.870 64.209 63.200 0.232 0.000 1.067 15 S HN 0.565 nan 8.310 nan 0.000 0.479 16 I N 1.489 122.286 120.570 0.378 0.000 2.493 16 I HA 0.847 5.013 4.170 -0.007 0.000 0.298 16 I C -0.350 175.840 176.117 0.123 0.000 0.998 16 I CA -0.415 61.041 61.300 0.260 0.000 1.137 16 I CB 2.123 40.282 38.000 0.264 0.000 1.310 16 I HN 0.527 nan 8.210 nan 0.000 0.445 17 T N 2.560 117.128 114.554 0.024 0.000 2.923 17 T HA 0.374 4.720 4.350 -0.007 0.000 0.311 17 T C -0.158 174.449 174.700 -0.155 0.000 1.183 17 T CA -0.362 61.617 62.100 -0.202 0.000 1.020 17 T CB 1.961 70.493 68.868 -0.560 0.000 1.165 17 T HN 0.879 nan 8.240 nan 0.000 0.482 18 E N 1.035 121.111 120.200 -0.207 0.000 2.526 18 E HA 0.147 4.493 4.350 -0.007 0.000 0.208 18 E C -0.038 176.482 176.600 -0.135 0.000 0.997 18 E CA 0.129 56.434 56.400 -0.158 0.000 0.961 18 E CB 0.637 30.255 29.700 -0.137 0.000 1.030 18 E HN 0.717 nan 8.360 nan 0.000 0.483 19 D N -1.927 118.332 120.400 -0.235 0.000 2.410 19 D HA 0.078 4.713 4.640 -0.007 0.000 0.275 19 D C 1.253 177.314 176.300 -0.399 0.000 1.152 19 D CA 0.481 54.353 54.000 -0.214 0.000 0.825 19 D CB 0.002 40.688 40.800 -0.190 0.000 1.312 19 D HN 0.060 nan 8.370 nan 0.000 0.532 20 G N 1.022 109.329 108.800 -0.822 0.000 2.153 20 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.252 20 G HA3 -0.360 3.596 3.960 -0.007 0.000 0.252 20 G C 0.881 175.308 174.900 -0.789 0.000 0.994 20 G CA 0.966 45.212 45.100 -1.424 0.000 0.698 20 G HN 0.477 nan 8.290 nan 0.000 0.521 21 K N -0.815 119.197 120.400 -0.646 0.000 2.443 21 K HA 0.163 4.478 4.320 -0.007 0.000 0.200 21 K C 0.961 177.383 176.600 -0.297 0.000 1.278 21 K CA 1.057 57.168 56.287 -0.293 0.000 0.925 21 K CB 0.624 33.025 32.500 -0.165 0.000 1.225 21 K HN 0.653 nan 8.250 nan 0.000 0.514 22 T N -0.545 113.692 114.554 -0.528 0.000 2.856 22 T HA 0.682 5.028 4.350 -0.007 0.000 0.283 22 T C -0.715 173.611 174.700 -0.623 0.000 1.008 22 T CA -0.705 61.184 62.100 -0.352 0.000 0.997 22 T CB 0.978 69.735 68.868 -0.186 0.000 0.992 22 T HN -0.084 nan 8.240 nan 0.000 0.454 23 F N 0.702 120.590 119.950 -0.104 0.000 2.539 23 F HA 0.559 5.082 4.527 -0.007 0.000 0.318 23 F C 0.593 176.306 175.800 -0.145 0.000 1.135 23 F CA -1.125 56.813 58.000 -0.103 0.000 0.915 23 F CB 2.220 41.165 39.000 -0.092 0.000 1.176 23 F HN 0.393 nan 8.300 nan 0.000 0.440 24 R N 3.040 123.525 120.500 -0.025 0.000 2.297 24 R HA 0.672 5.008 4.340 -0.007 0.000 0.308 24 R C -0.395 175.646 176.300 -0.432 0.000 1.029 24 R CA -0.798 55.133 56.100 -0.281 0.000 0.929 24 R CB 1.438 31.566 30.300 -0.287 0.000 1.046 24 R HN 0.765 nan 8.270 nan 0.000 0.461 25 R N 2.020 122.112 120.500 -0.681 0.000 2.725 25 R HA 0.504 4.840 4.340 -0.007 0.000 0.277 25 R C -1.241 174.676 176.300 -0.639 0.000 0.987 25 R CA -0.912 54.917 56.100 -0.451 0.000 0.901 25 R CB 1.851 32.060 30.300 -0.152 0.000 1.207 25 R HN 0.432 nan 8.270 nan 0.000 0.463 26 W N 0.992 122.339 121.300 0.078 0.000 2.975 26 W HA 0.566 5.222 4.660 -0.007 0.000 0.342 26 W C -0.358 176.218 176.519 0.095 0.000 1.168 26 W CA -0.984 56.402 57.345 0.068 0.000 1.141 26 W CB 2.409 31.911 29.460 0.070 0.000 1.445 26 W HN 0.421 nan 8.180 nan 0.000 0.560 27 R N 1.429 122.103 120.500 0.290 0.000 2.621 27 R HA 0.704 5.040 4.340 -0.007 0.000 0.284 27 R C -1.398 174.987 176.300 0.142 0.000 0.998 27 R CA -0.550 55.648 56.100 0.162 0.000 0.895 27 R CB 2.088 32.378 30.300 -0.017 0.000 1.195 27 R HN 0.522 nan 8.270 nan 0.000 0.450 28 L N 1.265 122.601 121.223 0.188 0.000 2.327 28 L HA 0.458 4.794 4.340 -0.007 0.000 0.258 28 L C 0.170 177.157 176.870 0.195 0.000 1.024 28 L CA -1.072 53.844 54.840 0.126 0.000 0.825 28 L CB 2.232 44.361 42.059 0.117 0.000 1.386 28 L HN 0.736 nan 8.230 nan 0.000 0.417 29 S N -1.060 114.733 115.700 0.156 0.000 2.568 29 S HA 0.079 4.545 4.470 -0.007 0.000 0.282 29 S C 0.782 175.445 174.600 0.104 0.000 1.338 29 S CA -0.197 58.101 58.200 0.163 0.000 1.045 29 S CB 1.231 64.475 63.200 0.074 0.000 0.873 29 S HN 0.657 nan 8.310 nan 0.000 0.516 30 T N 2.095 116.676 114.554 0.045 0.000 2.614 30 T HA 0.271 4.617 4.350 -0.007 0.000 0.263 30 T C 1.084 175.813 174.700 0.048 0.000 1.055 30 T CA 1.352 63.477 62.100 0.040 0.000 1.162 30 T CB -1.345 67.515 68.868 -0.014 0.000 0.863 30 T HN 1.874 nan 8.240 nan 0.000 0.414 31 G N 0.545 109.356 108.800 0.018 0.000 3.313 31 G HA2 -0.135 3.820 3.960 -0.007 0.000 0.563 31 G HA3 -0.135 3.820 3.960 -0.007 0.000 0.563 31 G C 0.636 175.527 174.900 -0.015 0.000 1.037 31 G CA -0.199 44.927 45.100 0.043 0.000 0.848 31 G HN 0.291 nan 8.290 nan 0.000 0.416 32 V N 2.177 122.009 119.914 -0.138 0.000 2.282 32 V HA -0.150 3.966 4.120 -0.007 0.000 0.249 32 V C 2.206 178.007 176.094 -0.489 0.000 1.057 32 V CA 2.667 64.697 62.300 -0.450 0.000 1.032 32 V CB -0.591 30.701 31.823 -0.885 0.000 0.645 32 V HN 0.706 nan 8.190 nan 0.000 0.447 33 F N -0.785 119.193 119.950 0.047 0.000 2.639 33 F HA 0.353 4.875 4.527 -0.008 0.000 0.300 33 F C 1.054 176.888 175.800 0.056 0.000 1.109 33 F CA -0.400 57.628 58.000 0.047 0.000 1.335 33 F CB -0.306 38.718 39.000 0.039 0.000 1.014 33 F HN 0.084 nan 8.300 nan 0.000 0.537 34 Q N 2.172 122.078 119.800 0.178 0.000 2.330 34 Q HA 0.135 4.471 4.340 -0.007 0.000 0.279 34 Q C 0.541 176.620 176.000 0.132 0.000 1.024 34 Q CA 0.159 56.053 55.803 0.151 0.000 0.900 34 Q CB 0.948 29.769 28.738 0.138 0.000 1.221 34 Q HN 0.397 nan 8.270 nan 0.000 0.396 35 T N -0.702 113.923 114.554 0.119 0.000 2.923 35 T HA 0.164 4.510 4.350 -0.007 0.000 0.281 35 T C 1.146 175.936 174.700 0.150 0.000 0.995 35 T CA -0.390 61.785 62.100 0.126 0.000 0.985 35 T CB 1.100 70.035 68.868 0.111 0.000 1.114 35 T HN 0.727 nan 8.240 nan 0.000 0.548 36 E N 0.875 121.202 120.200 0.210 0.000 2.077 36 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 36 E C 1.020 177.869 176.600 0.416 0.000 0.989 36 E CA 1.516 58.126 56.400 0.350 0.000 0.800 36 E CB -0.703 29.236 29.700 0.399 0.000 0.746 36 E HN 0.712 nan 8.360 nan 0.000 0.452 37 D N 1.242 121.833 120.400 0.318 0.000 2.178 37 D HA -0.137 4.499 4.640 -0.007 0.000 0.202 37 D C 1.885 178.264 176.300 0.131 0.000 0.974 37 D CA 1.062 55.233 54.000 0.284 0.000 0.841 37 D CB -0.182 40.729 40.800 0.185 0.000 0.953 37 D HN 0.444 nan 8.370 nan 0.000 0.478 38 E N -0.098 120.124 120.200 0.038 0.000 2.072 38 E HA -0.128 4.218 4.350 -0.007 0.000 0.190 38 E C 2.041 178.481 176.600 -0.267 0.000 0.982 38 E CA 0.161 56.469 56.400 -0.153 0.000 0.803 38 E CB 0.049 29.693 29.700 -0.093 0.000 0.755 38 E HN 0.022 nan 8.360 nan 0.000 0.453 39 L N 0.379 121.549 121.223 -0.087 0.000 2.017 39 L HA -0.148 4.187 4.340 -0.007 0.000 0.208 39 L C 2.044 178.775 176.870 -0.233 0.000 1.073 39 L CA 1.707 56.434 54.840 -0.188 0.000 0.745 39 L CB -0.830 41.035 42.059 -0.322 0.000 0.894 39 L HN 0.199 nan 8.230 nan 0.000 0.432 40 F N -0.406 119.432 119.950 -0.188 0.000 2.095 40 F HA -0.273 4.250 4.527 -0.007 0.000 0.298 40 F C 2.886 178.566 175.800 -0.199 0.000 1.104 40 F CA 1.995 59.879 58.000 -0.195 0.000 1.232 40 F CB -0.761 37.854 39.000 -0.641 0.000 0.987 40 F HN 0.237 nan 8.300 nan 0.000 0.475 41 S N -0.906 114.724 115.700 -0.118 0.000 2.383 41 S HA -0.288 4.178 4.470 -0.007 0.000 0.229 41 S C 1.958 176.432 174.600 -0.210 0.000 1.030 41 S CA 1.941 60.024 58.200 -0.195 0.000 1.002 41 S CB -0.816 62.294 63.200 -0.150 0.000 0.829 41 S HN 0.705 nan 8.310 nan 0.000 0.467 42 H N 0.014 118.969 119.070 -0.192 0.000 2.389 42 H HA 0.116 4.668 4.556 -0.007 0.000 0.299 42 H C 1.990 177.129 175.328 -0.316 0.000 1.081 42 H CA 1.529 57.450 56.048 -0.212 0.000 1.345 42 H CB -0.001 29.642 29.762 -0.198 0.000 1.393 42 H HN 0.317 nan 8.280 nan 0.000 0.520 43 L N -0.685 120.348 121.223 -0.316 0.000 2.270 43 L HA -0.087 4.249 4.340 -0.007 0.000 0.210 43 L C 2.352 178.926 176.870 -0.494 0.000 1.104 43 L CA 0.541 55.092 54.840 -0.480 0.000 0.804 43 L CB -0.252 41.488 42.059 -0.531 0.000 0.937 43 L HN 0.365 nan 8.230 nan 0.000 0.450 44 H N 1.580 120.283 119.070 -0.611 0.000 2.289 44 H HA -0.148 4.403 4.556 -0.007 0.000 0.296 44 H C -0.653 174.455 175.328 -0.368 0.000 1.091 44 H CA 2.355 58.043 56.048 -0.600 0.000 1.274 44 H CB -0.742 28.618 29.762 -0.670 0.000 1.364 44 H HN 0.113 nan 8.280 nan 0.000 0.490 45 P HA -0.055 nan 4.420 nan 0.000 0.236 45 P C 1.184 178.341 177.300 -0.239 0.000 1.177 45 P CA 0.977 63.968 63.100 -0.180 0.000 0.773 45 P CB 0.206 31.877 31.700 -0.048 0.000 0.878 46 L N -1.429 119.568 121.223 -0.377 0.000 2.102 46 L HA -0.014 4.322 4.340 -0.007 0.000 0.202 46 L C 2.297 178.749 176.870 -0.696 0.000 1.076 46 L CA 0.758 55.270 54.840 -0.546 0.000 0.761 46 L CB -0.996 40.503 42.059 -0.932 0.000 0.921 46 L HN -0.111 nan 8.230 nan 0.000 0.444 47 L N -0.254 120.497 121.223 -0.785 0.000 2.240 47 L HA 0.135 4.471 4.340 -0.007 0.000 0.211 47 L C 1.686 178.379 176.870 -0.295 0.000 1.106 47 L CA 1.280 55.761 54.840 -0.599 0.000 0.793 47 L CB -1.061 40.695 42.059 -0.506 0.000 0.927 47 L HN 0.379 nan 8.230 nan 0.000 0.446 48 G N -0.173 108.417 108.800 -0.350 0.000 2.651 48 G HA2 -0.420 3.536 3.960 -0.007 0.000 0.315 48 G HA3 -0.420 3.536 3.960 -0.007 0.000 0.315 48 G C 0.861 175.624 174.900 -0.229 0.000 1.258 48 G CA 0.577 45.501 45.100 -0.294 0.000 1.002 48 G HN 0.269 nan 8.290 nan 0.000 0.551 49 D N 1.229 121.557 120.400 -0.121 0.000 2.323 49 D HA 0.237 4.872 4.640 -0.007 0.000 0.209 49 D C 2.672 178.955 176.300 -0.029 0.000 0.973 49 D CA 1.259 55.221 54.000 -0.064 0.000 0.874 49 D CB -0.457 40.321 40.800 -0.036 0.000 0.930 49 D HN 0.674 nan 8.370 nan 0.000 0.521 50 A N 1.024 123.828 122.820 -0.026 0.000 2.024 50 A HA -0.199 4.116 4.320 -0.007 0.000 0.220 50 A C 2.146 179.746 177.584 0.027 0.000 1.164 50 A CA 1.210 53.250 52.037 0.005 0.000 0.643 50 A CB -0.506 18.514 19.000 0.034 0.000 0.806 50 A HN 0.178 nan 8.150 nan 0.000 0.451 51 M N 0.148 119.755 119.600 0.013 0.000 2.106 51 M HA -0.208 4.268 4.480 -0.007 0.000 0.259 51 M C 1.840 178.287 176.300 0.245 0.000 1.068 51 M CA 1.767 57.144 55.300 0.128 0.000 1.100 51 M CB -0.224 32.404 32.600 0.046 0.000 1.351 51 M HN 0.361 nan 8.290 nan 0.000 0.404 52 R N 0.081 120.660 120.500 0.131 0.000 2.280 52 R HA -0.057 4.279 4.340 -0.007 0.000 0.207 52 R C 1.137 177.505 176.300 0.114 0.000 1.043 52 R CA 1.133 57.306 56.100 0.123 0.000 1.006 52 R CB -0.609 29.729 30.300 0.063 0.000 0.885 52 R HN 0.620 nan 8.270 nan 0.000 0.467 53 E N 0.341 120.591 120.200 0.083 0.000 2.481 53 E HA 0.182 4.528 4.350 -0.007 0.000 0.198 53 E C 0.025 176.609 176.600 -0.026 0.000 1.027 53 E CA -0.259 56.152 56.400 0.018 0.000 0.900 53 E CB 0.419 30.110 29.700 -0.016 0.000 0.993 53 E HN 0.165 nan 8.360 nan 0.000 0.482 54 I N 2.206 122.786 120.570 0.016 0.000 2.598 54 I HA -0.053 4.113 4.170 -0.007 0.000 0.284 54 I C 1.188 177.238 176.117 -0.112 0.000 1.140 54 I CA 0.304 61.533 61.300 -0.117 0.000 1.420 54 I CB 0.674 38.517 38.000 -0.263 0.000 1.387 54 I HN -0.098 nan 8.210 nan 0.000 0.553 55 K N 4.516 124.789 120.400 -0.212 0.000 2.391 55 K HA 0.347 4.663 4.320 -0.007 0.000 0.197 55 K C 0.434 177.028 176.600 -0.009 0.000 1.087 55 K CA 0.053 56.262 56.287 -0.131 0.000 1.012 55 K CB 1.236 33.598 32.500 -0.231 0.000 0.925 55 K HN 0.763 nan 8.250 nan 0.000 0.547 56 G N 0.907 109.715 108.800 0.014 0.000 2.742 56 G HA2 0.607 4.562 3.960 -0.007 0.000 0.296 56 G HA3 0.607 4.562 3.960 -0.007 0.000 0.296 56 G C -1.433 173.620 174.900 0.255 0.000 1.436 56 G CA -0.632 44.608 45.100 0.232 0.000 0.928 56 G HN -0.015 nan 8.290 nan 0.000 0.520 57 I N 1.449 122.221 120.570 0.337 0.000 2.410 57 I HA 0.538 4.704 4.170 -0.007 0.000 0.286 57 I C 0.569 176.808 176.117 0.204 0.000 1.009 57 I CA -0.692 60.747 61.300 0.231 0.000 1.111 57 I CB 2.263 40.288 38.000 0.041 0.000 1.262 57 I HN 0.586 nan 8.210 nan 0.000 0.443 58 G N 5.457 114.397 108.800 0.233 0.000 2.415 58 G HA2 0.694 4.650 3.960 -0.007 0.000 0.327 58 G HA3 0.694 4.650 3.960 -0.007 0.000 0.327 58 G C -1.074 173.754 174.900 -0.120 0.000 1.182 58 G CA -0.426 44.633 45.100 -0.069 0.000 0.924 58 G HN 0.329 nan 8.290 nan 0.000 0.470 59 V N 0.815 120.561 119.914 -0.280 0.000 2.623 59 V HA 0.723 4.839 4.120 -0.007 0.000 0.304 59 V C 0.087 176.097 176.094 -0.140 0.000 1.054 59 V CA -0.976 61.161 62.300 -0.272 0.000 0.882 59 V CB 1.495 32.975 31.823 -0.571 0.000 1.002 59 V HN 1.139 nan 8.190 nan 0.000 0.424 60 A N 2.994 125.760 122.820 -0.090 0.000 2.288 60 A HA 0.873 5.188 4.320 -0.007 0.000 0.320 60 A C -0.113 177.467 177.584 -0.007 0.000 1.217 60 A CA -0.417 51.583 52.037 -0.062 0.000 0.840 60 A CB 1.385 20.321 19.000 -0.106 0.000 1.179 60 A HN 0.941 nan 8.150 nan 0.000 0.504 61 S N 1.491 117.222 115.700 0.053 0.000 2.571 61 S HA 0.474 4.940 4.470 -0.007 0.000 0.284 61 S C -0.005 174.593 174.600 -0.004 0.000 1.128 61 S CA 0.027 58.263 58.200 0.059 0.000 0.970 61 S CB 1.461 64.781 63.200 0.200 0.000 1.039 61 S HN 1.700 nan 8.310 nan 0.000 0.485 62 V N 2.362 122.260 119.914 -0.027 0.000 3.214 62 V HA 0.538 4.654 4.120 -0.007 0.000 0.330 62 V C -0.505 175.562 176.094 -0.045 0.000 1.403 62 V CA -0.212 62.059 62.300 -0.047 0.000 1.143 62 V CB 0.461 32.252 31.823 -0.054 0.000 1.098 62 V HN 0.529 nan 8.190 nan 0.000 0.463 63 V N 1.391 121.285 119.914 -0.033 0.000 2.320 63 V HA 0.380 4.496 4.120 -0.007 0.000 0.268 63 V C -1.487 174.583 176.094 -0.040 0.000 1.021 63 V CA -1.101 61.176 62.300 -0.038 0.000 0.813 63 V CB 1.174 32.978 31.823 -0.032 0.000 1.054 63 V HN 0.189 nan 8.190 nan 0.000 0.444 64 P HA -0.217 nan 4.420 nan 0.000 0.217 64 P C 1.916 179.170 177.300 -0.077 0.000 1.151 64 P CA 2.178 65.221 63.100 -0.094 0.000 0.849 64 P CB 0.079 31.720 31.700 -0.098 0.000 0.787 65 T N -3.720 110.799 114.554 -0.058 0.000 2.915 65 T HA -0.155 4.191 4.350 -0.007 0.000 0.269 65 T C 1.780 176.472 174.700 -0.014 0.000 1.071 65 T CA 0.912 62.984 62.100 -0.045 0.000 1.132 65 T CB -0.762 68.068 68.868 -0.063 0.000 0.878 65 T HN 0.070 nan 8.240 nan 0.000 0.479 66 Q N 1.058 120.861 119.800 0.004 0.000 2.297 66 Q HA 0.036 4.371 4.340 -0.007 0.000 0.204 66 Q C 1.890 177.967 176.000 0.129 0.000 0.962 66 Q CA 0.697 56.537 55.803 0.060 0.000 0.879 66 Q CB -0.396 28.382 28.738 0.066 0.000 0.947 66 Q HN 0.582 nan 8.270 nan 0.000 0.462 67 N N -0.029 118.725 118.700 0.089 0.000 2.166 67 N HA -0.115 4.620 4.740 -0.007 0.000 0.186 67 N C 1.711 177.340 175.510 0.199 0.000 1.019 67 N CA 1.423 54.556 53.050 0.139 0.000 0.856 67 N CB -0.560 37.750 38.487 -0.295 0.000 0.993 67 N HN 0.168 nan 8.380 nan 0.000 0.426 68 T N 0.267 114.880 114.554 0.098 0.000 2.788 68 T HA -0.031 4.315 4.350 -0.007 0.000 0.268 68 T C 1.850 176.659 174.700 0.182 0.000 1.044 68 T CA 0.789 62.959 62.100 0.116 0.000 1.139 68 T CB -0.160 68.744 68.868 0.061 0.000 0.867 68 T HN -0.057 nan 8.240 nan 0.000 0.454 69 V N 1.996 122.022 119.914 0.186 0.000 2.379 69 V HA -0.079 4.037 4.120 -0.007 0.000 0.245 69 V C 2.554 178.827 176.094 0.299 0.000 1.044 69 V CA 1.102 63.529 62.300 0.212 0.000 1.036 69 V CB -0.471 31.452 31.823 0.166 0.000 0.664 69 V HN 0.484 nan 8.190 nan 0.000 0.453 70 I N 0.286 121.058 120.570 0.337 0.000 2.252 70 I HA -0.192 3.974 4.170 -0.007 0.000 0.245 70 I C 2.559 178.938 176.117 0.436 0.000 1.102 70 I CA 1.684 63.222 61.300 0.397 0.000 1.385 70 I CB -1.128 37.089 38.000 0.361 0.000 1.064 70 I HN 0.399 nan 8.210 nan 0.000 0.414 71 E N 1.370 121.841 120.200 0.451 0.000 2.085 71 E HA -0.214 4.131 4.350 -0.007 0.000 0.194 71 E C 2.371 179.142 176.600 0.285 0.000 0.994 71 E CA 1.505 58.139 56.400 0.390 0.000 0.801 71 E CB -0.023 29.911 29.700 0.390 0.000 0.743 71 E HN 0.317 nan 8.360 nan 0.000 0.453 72 R N -1.000 119.661 120.500 0.270 0.000 2.115 72 R HA -0.066 4.270 4.340 -0.007 0.000 0.226 72 R C 2.268 178.718 176.300 0.250 0.000 1.100 72 R CA 1.114 57.337 56.100 0.206 0.000 0.980 72 R CB -0.409 29.996 30.300 0.174 0.000 0.875 72 R HN 0.251 nan 8.270 nan 0.000 0.445 73 F N 1.578 121.664 119.950 0.228 0.000 2.102 73 F HA -0.192 4.331 4.527 -0.007 0.000 0.298 73 F C 2.099 178.133 175.800 0.391 0.000 1.105 73 F CA 1.660 59.867 58.000 0.345 0.000 1.239 73 F CB -0.310 38.889 39.000 0.331 0.000 0.991 73 F HN -0.154 nan 8.300 nan 0.000 0.474 74 S N 0.427 116.266 115.700 0.232 0.000 2.356 74 S HA -0.218 4.248 4.470 -0.007 0.000 0.223 74 S C 1.894 176.550 174.600 0.094 0.000 1.032 74 S CA 1.372 59.664 58.200 0.154 0.000 1.005 74 S CB -0.469 62.837 63.200 0.176 0.000 0.867 74 S HN 0.490 nan 8.310 nan 0.000 0.449 75 Q N 1.064 120.903 119.800 0.065 0.000 2.049 75 Q HA -0.020 4.315 4.340 -0.007 0.000 0.198 75 Q C 2.293 178.182 176.000 -0.186 0.000 0.971 75 Q CA 1.147 56.951 55.803 0.001 0.000 0.833 75 Q CB -0.368 28.402 28.738 0.053 0.000 0.896 75 Q HN 0.564 nan 8.270 nan 0.000 0.434 76 K N -0.185 120.067 120.400 -0.247 0.000 2.026 76 K HA -0.157 4.159 4.320 -0.007 0.000 0.208 76 K C 1.598 177.674 176.600 -0.875 0.000 1.048 76 K CA 1.322 57.294 56.287 -0.524 0.000 0.929 76 K CB -0.053 32.087 32.500 -0.600 0.000 0.713 76 K HN 0.090 nan 8.250 nan 0.000 0.439 77 Y N -1.596 118.322 120.300 -0.637 0.000 2.510 77 Y HA 0.132 4.678 4.550 -0.007 0.000 0.273 77 Y C 0.809 175.972 175.900 -1.229 0.000 1.119 77 Y CA 0.323 57.838 58.100 -0.975 0.000 1.286 77 Y CB 0.572 38.365 38.460 -1.112 0.000 1.061 77 Y HN 0.021 nan 8.280 nan 0.000 0.542 78 F N -2.827 116.870 119.950 -0.421 0.000 2.871 78 F HA 0.232 4.755 4.527 -0.007 0.000 0.344 78 F C 0.284 175.989 175.800 -0.159 0.000 1.078 78 F CA -0.362 57.495 58.000 -0.239 0.000 1.149 78 F CB 0.100 39.018 39.000 -0.137 0.000 1.087 78 F HN -0.008 nan 8.300 nan 0.000 0.557 79 H N 0.728 119.839 119.070 0.068 0.000 2.820 79 H HA -0.166 4.386 4.556 -0.007 0.000 0.295 79 H C 0.055 175.430 175.328 0.079 0.000 1.187 79 H CA 1.170 57.243 56.048 0.041 0.000 1.144 79 H CB -2.278 27.488 29.762 0.007 0.000 1.354 79 H HN 0.439 nan 8.280 nan 0.000 0.395 80 I N -2.237 118.430 120.570 0.162 0.000 2.892 80 I HA 0.612 4.777 4.170 -0.007 0.000 0.306 80 I C 0.464 176.656 176.117 0.125 0.000 1.078 80 I CA -1.084 60.301 61.300 0.143 0.000 1.032 80 I CB 2.492 40.577 38.000 0.140 0.000 1.229 80 I HN 0.054 nan 8.210 nan 0.000 0.435 81 S N 2.986 118.757 115.700 0.120 0.000 2.554 81 S HA 0.647 5.113 4.470 -0.007 0.000 0.278 81 S C -2.423 172.221 174.600 0.073 0.000 1.242 81 S CA -1.146 57.130 58.200 0.127 0.000 1.051 81 S CB 0.822 64.112 63.200 0.150 0.000 0.986 81 S HN 0.626 nan 8.310 nan 0.000 0.502 82 P HA 0.383 nan 4.420 nan 0.000 0.274 82 P C -0.780 176.310 177.300 -0.350 0.000 1.231 82 P CA -0.590 62.376 63.100 -0.223 0.000 0.790 82 P CB 0.439 31.851 31.700 -0.480 0.000 0.951 83 I N 1.418 121.783 120.570 -0.343 0.000 2.353 83 I HA 0.239 4.405 4.170 -0.007 0.000 0.293 83 I C -0.118 175.789 176.117 -0.350 0.000 0.992 83 I CA -0.464 60.694 61.300 -0.237 0.000 1.268 83 I CB 0.488 38.359 38.000 -0.216 0.000 1.387 83 I HN 0.252 nan 8.210 nan 0.000 0.478 84 W N 5.491 126.813 121.300 0.036 0.000 2.391 84 W HA 0.484 5.139 4.660 -0.007 0.000 0.311 84 W C -0.388 176.024 176.519 -0.178 0.000 1.087 84 W CA -0.777 56.540 57.345 -0.047 0.000 1.209 84 W CB 0.942 30.377 29.460 -0.043 0.000 1.273 84 W HN 0.086 nan 8.180 nan 0.000 0.482 85 V N 4.744 124.519 119.914 -0.232 0.000 2.521 85 V HA 0.162 4.277 4.120 -0.007 0.000 0.286 85 V C 0.183 175.934 176.094 -0.572 0.000 1.034 85 V CA -0.155 61.615 62.300 -0.883 0.000 1.045 85 V CB 0.154 31.577 31.823 -0.667 0.000 0.974 85 V HN 0.526 nan 8.190 nan 0.000 0.480 86 K N 2.749 122.715 120.400 -0.723 0.000 2.551 86 K HA 0.688 5.004 4.320 -0.007 0.000 0.269 86 K C -0.732 175.636 176.600 -0.387 0.000 0.949 86 K CA -0.689 55.376 56.287 -0.370 0.000 0.849 86 K CB 2.144 34.566 32.500 -0.130 0.000 1.411 86 K HN 0.708 nan 8.250 nan 0.000 0.432 87 A N 2.824 125.315 122.820 -0.548 0.000 2.484 87 A HA 0.226 4.542 4.320 -0.007 0.000 0.268 87 A C -0.398 176.979 177.584 -0.344 0.000 1.114 87 A CA 0.393 51.895 52.037 -0.892 0.000 0.780 87 A CB -0.390 17.740 19.000 -1.450 0.000 1.061 87 A HN 0.696 nan 8.150 nan 0.000 0.505 88 K N 2.640 123.066 120.400 0.044 0.000 2.480 88 K HA 0.486 4.802 4.320 -0.007 0.000 0.258 88 K C -0.780 176.076 176.600 0.426 0.000 0.990 88 K CA -1.103 55.307 56.287 0.205 0.000 0.857 88 K CB 1.012 33.636 32.500 0.206 0.000 1.384 88 K HN 0.435 nan 8.250 nan 0.000 0.446 89 N N -0.380 118.493 118.700 0.288 0.000 2.371 89 N HA 0.395 5.131 4.740 -0.007 0.000 0.243 89 N C 0.445 176.052 175.510 0.162 0.000 1.287 89 N CA 1.270 54.463 53.050 0.239 0.000 0.911 89 N CB 1.148 39.725 38.487 0.151 0.000 1.142 89 N HN 0.956 nan 8.380 nan 0.000 0.451 90 G N -0.542 108.316 108.800 0.098 0.000 2.013 90 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.076 90 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.076 90 G C 0.823 175.732 174.900 0.014 0.000 1.053 90 G CA 0.028 45.158 45.100 0.049 0.000 1.230 90 G HN 0.643 nan 8.290 nan 0.000 0.431 91 C N 1.326 120.632 119.300 0.009 0.000 2.448 91 C HA 0.567 5.023 4.460 -0.007 0.000 0.280 91 C C 0.997 175.941 174.990 -0.076 0.000 1.398 91 C CA 1.260 60.263 59.018 -0.024 0.000 1.774 91 C CB -1.347 26.382 27.740 -0.017 0.000 1.888 91 C HN 0.565 nan 8.230 nan 0.000 0.519 92 V N 1.978 121.817 119.914 -0.125 0.000 2.540 92 V HA 0.388 4.504 4.120 -0.007 0.000 0.302 92 V C -0.518 175.282 176.094 -0.490 0.000 1.035 92 V CA -0.561 61.504 62.300 -0.392 0.000 0.873 92 V CB 1.710 33.102 31.823 -0.719 0.000 0.992 92 V HN 0.163 nan 8.190 nan 0.000 0.428 93 K N 3.492 123.642 120.400 -0.417 0.000 2.201 93 K HA 0.372 4.688 4.320 -0.007 0.000 0.278 93 K C -1.384 174.997 176.600 -0.367 0.000 1.027 93 K CA -0.268 55.858 56.287 -0.268 0.000 0.909 93 K CB 0.609 33.050 32.500 -0.099 0.000 1.062 93 K HN 0.568 nan 8.250 nan 0.000 0.465 94 W N 4.380 125.747 121.300 0.112 0.000 2.289 94 W HA 0.260 4.916 4.660 -0.007 0.000 0.342 94 W C 0.275 176.874 176.519 0.132 0.000 0.958 94 W CA -0.770 56.675 57.345 0.167 0.000 1.492 94 W CB 0.362 29.898 29.460 0.125 0.000 1.336 94 W HN 0.551 nan 8.180 nan 0.000 0.371 95 N N 3.335 122.176 118.700 0.235 0.000 3.052 95 N HA 0.143 4.879 4.740 -0.007 0.000 0.302 95 N C -0.875 174.692 175.510 0.095 0.000 1.332 95 N CA -0.130 52.991 53.050 0.117 0.000 1.129 95 N CB -0.106 38.402 38.487 0.036 0.000 1.436 95 N HN 0.156 nan 8.380 nan 0.000 0.536 96 V N -2.580 117.433 119.914 0.164 0.000 3.141 96 V HA 0.499 4.614 4.120 -0.007 0.000 0.312 96 V C 1.293 177.449 176.094 0.103 0.000 1.157 96 V CA -0.995 61.378 62.300 0.121 0.000 1.041 96 V CB 1.739 33.675 31.823 0.189 0.000 1.071 96 V HN -0.039 nan 8.190 nan 0.000 0.441 97 K N 0.417 120.859 120.400 0.069 0.000 1.991 97 K HA -0.092 4.224 4.320 -0.007 0.000 0.212 97 K C 0.545 177.174 176.600 0.049 0.000 1.049 97 K CA 2.157 58.474 56.287 0.050 0.000 0.932 97 K CB -0.125 32.395 32.500 0.034 0.000 0.717 97 K HN 0.749 nan 8.250 nan 0.000 0.441 98 N N -0.094 118.633 118.700 0.045 0.000 2.682 98 N HA 0.165 4.901 4.740 -0.007 0.000 0.252 98 N C -2.435 173.084 175.510 0.016 0.000 1.081 98 N CA -1.981 51.084 53.050 0.024 0.000 0.844 98 N CB 1.518 40.007 38.487 0.003 0.000 1.167 98 N HN -0.202 nan 8.380 nan 0.000 0.523 99 P HA -0.111 nan 4.420 nan 0.000 0.219 99 P C 1.038 178.229 177.300 -0.181 0.000 1.146 99 P CA 1.125 64.196 63.100 -0.047 0.000 0.808 99 P CB 0.261 31.953 31.700 -0.012 0.000 0.779 100 S N -1.448 114.175 115.700 -0.128 0.000 2.561 100 S HA -0.008 4.458 4.470 -0.007 0.000 0.225 100 S C 1.622 176.140 174.600 -0.136 0.000 0.977 100 S CA 0.536 58.646 58.200 -0.150 0.000 0.926 100 S CB -0.693 62.446 63.200 -0.103 0.000 0.769 100 S HN 0.228 nan 8.310 nan 0.000 0.533 101 E N 0.739 120.875 120.200 -0.105 0.000 2.415 101 E HA 0.158 4.503 4.350 -0.007 0.000 0.197 101 E C 0.478 177.023 176.600 -0.092 0.000 1.007 101 E CA -0.017 56.334 56.400 -0.083 0.000 0.890 101 E CB 0.821 30.494 29.700 -0.044 0.000 0.891 101 E HN 0.476 nan 8.360 nan 0.000 0.496 102 V N 1.011 120.851 119.914 -0.122 0.000 2.637 102 V HA 0.295 4.411 4.120 -0.007 0.000 0.296 102 V C 0.501 176.485 176.094 -0.183 0.000 1.046 102 V CA -0.213 62.009 62.300 -0.130 0.000 1.066 102 V CB 0.765 32.507 31.823 -0.135 0.000 0.968 102 V HN 0.141 nan 8.190 nan 0.000 0.483 103 G N 4.544 113.265 108.800 -0.132 0.000 2.321 103 G HA2 0.340 4.296 3.960 -0.007 0.000 0.237 103 G HA3 0.340 4.296 3.960 -0.007 0.000 0.237 103 G C 1.035 175.829 174.900 -0.177 0.000 1.282 103 G CA 0.112 45.134 45.100 -0.130 0.000 0.886 103 G HN 1.751 nan 8.290 nan 0.000 0.528 104 A N 2.166 124.884 122.820 -0.170 0.000 1.978 104 A HA -0.133 4.182 4.320 -0.007 0.000 0.220 104 A C 2.139 179.622 177.584 -0.168 0.000 1.170 104 A CA 2.139 54.056 52.037 -0.199 0.000 0.636 104 A CB -0.272 18.637 19.000 -0.151 0.000 0.810 104 A HN 0.745 nan 8.150 nan 0.000 0.448 105 D N 0.030 120.358 120.400 -0.119 0.000 2.144 105 D HA -0.196 4.439 4.640 -0.007 0.000 0.200 105 D C 1.866 178.118 176.300 -0.080 0.000 0.978 105 D CA 1.386 55.331 54.000 -0.091 0.000 0.833 105 D CB -0.660 40.097 40.800 -0.072 0.000 0.961 105 D HN 0.554 nan 8.370 nan 0.000 0.470 106 R N 0.645 121.089 120.500 -0.094 0.000 2.075 106 R HA 0.000 4.336 4.340 -0.007 0.000 0.232 106 R C 2.642 178.886 176.300 -0.094 0.000 1.126 106 R CA 0.973 57.022 56.100 -0.085 0.000 0.963 106 R CB -0.568 29.675 30.300 -0.096 0.000 0.858 106 R HN 0.095 nan 8.270 nan 0.000 0.435 107 V N 1.536 121.349 119.914 -0.167 0.000 2.255 107 V HA -0.292 3.824 4.120 -0.007 0.000 0.247 107 V C 2.543 178.664 176.094 0.045 0.000 1.051 107 V CA 2.118 64.348 62.300 -0.116 0.000 1.018 107 V CB -0.864 30.722 31.823 -0.394 0.000 0.641 107 V HN 0.438 nan 8.190 nan 0.000 0.445 108 A N 0.257 123.049 122.820 -0.046 0.000 1.902 108 A HA -0.241 4.074 4.320 -0.007 0.000 0.217 108 A C 2.074 179.705 177.584 0.078 0.000 1.181 108 A CA 2.100 54.143 52.037 0.010 0.000 0.623 108 A CB -0.719 18.254 19.000 -0.044 0.000 0.818 108 A HN 0.592 nan 8.150 nan 0.000 0.443 109 N N 0.130 118.861 118.700 0.052 0.000 2.069 109 N HA -0.126 4.610 4.740 -0.007 0.000 0.191 109 N C 1.657 177.257 175.510 0.151 0.000 1.031 109 N CA 1.662 54.761 53.050 0.082 0.000 0.852 109 N CB -0.621 37.887 38.487 0.034 0.000 1.018 109 N HN 0.252 nan 8.380 nan 0.000 0.423 110 V N 0.491 120.488 119.914 0.138 0.000 2.427 110 V HA -0.111 4.005 4.120 -0.007 0.000 0.248 110 V C 2.343 178.554 176.094 0.194 0.000 1.051 110 V CA 0.903 63.300 62.300 0.163 0.000 1.048 110 V CB -0.303 31.577 31.823 0.095 0.000 0.666 110 V HN 0.064 nan 8.190 nan 0.000 0.456 111 V N 0.255 120.296 119.914 0.212 0.000 2.358 111 V HA -0.219 3.896 4.120 -0.007 0.000 0.246 111 V C 2.694 178.884 176.094 0.160 0.000 1.047 111 V CA 1.952 64.372 62.300 0.200 0.000 1.035 111 V CB -0.943 31.048 31.823 0.280 0.000 0.658 111 V HN 0.555 nan 8.190 nan 0.000 0.452 112 A N -0.590 122.353 122.820 0.205 0.000 1.902 112 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 112 A C 2.104 179.788 177.584 0.167 0.000 1.181 112 A CA 2.094 54.256 52.037 0.208 0.000 0.623 112 A CB -0.675 18.464 19.000 0.230 0.000 0.818 112 A HN 0.538 nan 8.150 nan 0.000 0.443 113 F N 0.604 120.632 119.950 0.130 0.000 2.060 113 F HA -0.132 4.390 4.527 -0.007 0.000 0.295 113 F C 2.279 178.139 175.800 0.101 0.000 1.120 113 F CA 2.087 60.206 58.000 0.199 0.000 1.205 113 F CB -0.421 38.670 39.000 0.153 0.000 0.986 113 F HN 0.014 nan 8.300 nan 0.000 0.470 114 V N 0.582 120.582 119.914 0.143 0.000 2.392 114 V HA -0.319 3.796 4.120 -0.007 0.000 0.249 114 V C 2.357 178.369 176.094 -0.135 0.000 1.059 114 V CA 2.304 64.604 62.300 0.001 0.000 1.051 114 V CB -0.773 31.084 31.823 0.058 0.000 0.658 114 V HN 0.261 nan 8.190 nan 0.000 0.455 115 K N 0.134 120.437 120.400 -0.162 0.000 2.103 115 K HA -0.139 4.176 4.320 -0.007 0.000 0.204 115 K C 2.074 178.478 176.600 -0.328 0.000 1.052 115 K CA 1.770 57.891 56.287 -0.278 0.000 0.945 115 K CB -0.054 32.154 32.500 -0.486 0.000 0.722 115 K HN 0.537 nan 8.250 nan 0.000 0.443 116 E N -2.477 117.501 120.200 -0.369 0.000 2.372 116 E HA 0.079 4.425 4.350 -0.007 0.000 0.201 116 E C 0.890 177.100 176.600 -0.651 0.000 0.938 116 E CA 0.123 56.224 56.400 -0.500 0.000 0.944 116 E CB 0.296 29.659 29.700 -0.562 0.000 0.937 116 E HN 0.333 nan 8.360 nan 0.000 0.495 117 Y N -1.227 118.814 120.300 -0.432 0.000 2.638 117 Y HA 0.416 4.962 4.550 -0.007 0.000 0.275 117 Y C 0.887 176.414 175.900 -0.621 0.000 1.122 117 Y CA 0.044 57.810 58.100 -0.557 0.000 1.266 117 Y CB 1.954 39.973 38.460 -0.736 0.000 1.317 117 Y HN 0.097 nan 8.280 nan 0.000 0.501 118 G N -0.333 108.082 108.800 -0.641 0.000 2.341 118 G HA2 0.047 4.003 3.960 -0.007 0.000 0.293 118 G HA3 0.047 4.003 3.960 -0.007 0.000 0.293 118 G C -0.595 174.239 174.900 -0.110 0.000 1.298 118 G CA -0.687 44.233 45.100 -0.300 0.000 0.868 118 G HN -0.124 nan 8.290 nan 0.000 0.540 119 K N -0.508 119.925 120.400 0.054 0.000 2.314 119 K HA 0.148 4.464 4.320 -0.007 0.000 0.198 119 K C 0.123 176.846 176.600 0.205 0.000 1.045 119 K CA 0.415 56.767 56.287 0.107 0.000 0.988 119 K CB 0.008 32.540 32.500 0.052 0.000 0.783 119 K HN 0.382 nan 8.250 nan 0.000 0.484 120 N N 0.002 118.874 118.700 0.286 0.000 2.295 120 N HA 0.382 5.118 4.740 -0.007 0.000 0.293 120 N C -0.712 174.985 175.510 0.312 0.000 1.040 120 N CA -0.318 52.864 53.050 0.220 0.000 0.840 120 N CB 2.248 40.813 38.487 0.130 0.000 1.468 120 N HN 0.146 nan 8.380 nan 0.000 0.478 121 G N 0.449 109.245 108.800 -0.008 0.000 2.356 121 G HA2 0.490 4.446 3.960 -0.007 0.000 0.294 121 G HA3 0.490 4.446 3.960 -0.007 0.000 0.294 121 G C -1.815 172.834 174.900 -0.418 0.000 1.423 121 G CA -0.639 44.280 45.100 -0.302 0.000 0.806 121 G HN 0.377 nan 8.290 nan 0.000 0.527 122 I N 0.654 121.008 120.570 -0.360 0.000 2.447 122 I HA 0.422 4.588 4.170 -0.007 0.000 0.287 122 I C -0.579 175.389 176.117 -0.248 0.000 1.023 122 I CA -0.603 60.547 61.300 -0.251 0.000 1.083 122 I CB 1.981 39.904 38.000 -0.128 0.000 1.245 122 I HN 0.255 nan 8.210 nan 0.000 0.434 123 I N 7.061 127.498 120.570 -0.221 0.000 2.354 123 I HA 0.428 4.593 4.170 -0.007 0.000 0.292 123 I C -0.387 175.685 176.117 -0.075 0.000 0.989 123 I CA -0.402 60.808 61.300 -0.150 0.000 1.188 123 I CB 1.385 39.306 38.000 -0.131 0.000 1.342 123 I HN 0.367 nan 8.210 nan 0.000 0.457 124 I N 5.337 125.875 120.570 -0.053 0.000 2.359 124 I HA 0.243 4.409 4.170 -0.007 0.000 0.284 124 I C -0.717 175.382 176.117 -0.031 0.000 1.018 124 I CA -0.328 60.951 61.300 -0.035 0.000 1.173 124 I CB 1.236 39.225 38.000 -0.019 0.000 1.326 124 I HN 0.492 nan 8.210 nan 0.000 0.462 125 D N 8.328 128.708 120.400 -0.033 0.000 2.392 125 D HA 0.373 5.009 4.640 -0.007 0.000 0.228 125 D C -0.597 175.681 176.300 -0.037 0.000 1.074 125 D CA -0.352 53.629 54.000 -0.033 0.000 0.838 125 D CB 1.110 41.890 40.800 -0.033 0.000 1.067 125 D HN 0.356 nan 8.370 nan 0.000 0.511 126 M N 3.381 122.969 119.600 -0.020 0.000 2.111 126 M HA 0.444 4.920 4.480 -0.007 0.000 0.351 126 M C 0.648 176.950 176.300 0.003 0.000 1.214 126 M CA -0.435 54.847 55.300 -0.031 0.000 1.120 126 M CB 1.571 34.187 32.600 0.026 0.000 1.443 126 M HN 0.392 nan 8.290 nan 0.000 0.429 127 G N 1.023 109.811 108.800 -0.019 0.000 3.291 127 G HA2 0.271 4.227 3.960 -0.007 0.000 0.173 127 G HA3 0.271 4.227 3.960 -0.007 0.000 0.173 127 G C 0.508 175.416 174.900 0.013 0.000 1.099 127 G CA -0.178 44.928 45.100 0.011 0.000 0.794 127 G HN 0.428 nan 8.290 nan 0.000 0.651 128 T N 1.121 115.680 114.554 0.009 0.000 2.652 128 T HA 0.154 4.499 4.350 -0.007 0.000 0.267 128 T C 1.178 175.880 174.700 0.003 0.000 1.039 128 T CA 1.688 63.796 62.100 0.013 0.000 1.153 128 T CB -0.368 68.491 68.868 -0.015 0.000 0.863 128 T HN 0.784 nan 8.240 nan 0.000 0.428 129 A N 0.645 123.452 122.820 -0.022 0.000 2.311 129 A HA 0.628 4.944 4.320 -0.007 0.000 0.334 129 A C -0.067 177.476 177.584 -0.068 0.000 1.139 129 A CA -0.565 51.447 52.037 -0.042 0.000 0.830 129 A CB 1.026 20.006 19.000 -0.033 0.000 1.234 129 A HN 0.178 nan 8.150 nan 0.000 0.483 130 T N 1.793 116.286 114.554 -0.101 0.000 2.767 130 T HA 0.530 4.876 4.350 -0.007 0.000 0.284 130 T C -0.085 174.571 174.700 -0.074 0.000 0.973 130 T CA 0.182 62.212 62.100 -0.118 0.000 0.996 130 T CB 0.821 69.562 68.868 -0.212 0.000 0.927 130 T HN 0.612 nan 8.240 nan 0.000 0.456 131 T N 2.968 117.490 114.554 -0.054 0.000 2.895 131 T HA 0.596 4.942 4.350 -0.007 0.000 0.283 131 T C -0.468 174.217 174.700 -0.025 0.000 1.014 131 T CA -0.488 61.595 62.100 -0.028 0.000 1.037 131 T CB 1.157 70.015 68.868 -0.016 0.000 1.006 131 T HN 0.304 nan 8.240 nan 0.000 0.468 132 V N 3.601 123.508 119.914 -0.011 0.000 2.487 132 V HA 0.479 4.595 4.120 -0.007 0.000 0.298 132 V C -0.784 175.315 176.094 0.009 0.000 1.028 132 V CA -0.888 61.402 62.300 -0.016 0.000 0.860 132 V CB 1.895 33.703 31.823 -0.026 0.000 0.991 132 V HN 0.823 nan 8.190 nan 0.000 0.427 133 D N 3.620 124.024 120.400 0.007 0.000 2.505 133 D HA 0.494 5.130 4.640 -0.007 0.000 0.249 133 D C -0.939 175.336 176.300 -0.040 0.000 1.082 133 D CA -0.373 53.679 54.000 0.086 0.000 0.839 133 D CB 2.856 43.774 40.800 0.197 0.000 1.317 133 D HN 0.368 nan 8.370 nan 0.000 0.497 134 L N 2.887 124.035 121.223 -0.126 0.000 2.272 134 L HA 0.408 4.744 4.340 -0.007 0.000 0.289 134 L C -1.230 175.501 176.870 -0.232 0.000 1.032 134 L CA -0.561 54.126 54.840 -0.255 0.000 0.810 134 L CB 1.457 43.286 42.059 -0.384 0.000 1.205 134 L HN 0.103 nan 8.230 nan 0.000 0.422 135 V N 6.098 125.891 119.914 -0.202 0.000 2.378 135 V HA 0.550 4.666 4.120 -0.007 0.000 0.288 135 V C -0.522 175.509 176.094 -0.106 0.000 1.016 135 V CA -0.643 61.588 62.300 -0.115 0.000 0.840 135 V CB 1.649 33.439 31.823 -0.055 0.000 0.994 135 V HN 0.499 nan 8.190 nan 0.000 0.431 136 V N 4.198 124.054 119.914 -0.097 0.000 2.483 136 V HA 0.488 4.604 4.120 -0.007 0.000 0.297 136 V C 0.501 176.597 176.094 0.004 0.000 1.027 136 V CA -0.769 61.509 62.300 -0.037 0.000 0.855 136 V CB 1.298 33.097 31.823 -0.040 0.000 0.995 136 V HN 0.966 nan 8.190 nan 0.000 0.424 137 N N 3.800 122.520 118.700 0.033 0.000 2.727 137 N HA -0.199 4.537 4.740 -0.007 0.000 0.249 137 N C 1.100 176.612 175.510 0.004 0.000 1.048 137 N CA 1.781 54.847 53.050 0.026 0.000 0.714 137 N CB -0.999 37.503 38.487 0.025 0.000 0.959 137 N HN 1.743 nan 8.380 nan 0.000 0.544 138 G N -1.792 107.015 108.800 0.011 0.000 2.166 138 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.260 138 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.260 138 G C 0.014 174.860 174.900 -0.089 0.000 0.986 138 G CA 0.940 46.027 45.100 -0.022 0.000 0.683 138 G HN 1.358 nan 8.290 nan 0.000 0.527 139 S N -0.685 114.969 115.700 -0.076 0.000 2.454 139 S HA 0.604 5.070 4.470 -0.007 0.000 0.306 139 S C -0.260 174.282 174.600 -0.096 0.000 1.100 139 S CA -0.759 57.375 58.200 -0.110 0.000 1.087 139 S CB 0.964 64.127 63.200 -0.062 0.000 1.019 139 S HN 0.919 nan 8.310 nan 0.000 0.480 140 Y N 4.083 124.223 120.300 -0.268 0.000 2.393 140 Y HA 0.369 4.915 4.550 -0.007 0.000 0.338 140 Y C 0.966 176.833 175.900 -0.055 0.000 1.029 140 Y CA -0.132 57.867 58.100 -0.167 0.000 1.239 140 Y CB 0.827 39.195 38.460 -0.153 0.000 1.170 140 Y HN 0.739 nan 8.280 nan 0.000 0.515 141 E N 4.038 123.844 120.200 -0.657 0.000 2.460 141 E HA 0.288 4.634 4.350 -0.007 0.000 0.200 141 E C 0.910 177.151 176.600 -0.598 0.000 1.011 141 E CA 0.713 56.813 56.400 -0.499 0.000 0.912 141 E CB 0.462 29.922 29.700 -0.401 0.000 0.953 141 E HN 0.985 nan 8.360 nan 0.000 0.494 142 G N -0.608 107.526 108.800 -1.110 0.000 2.352 142 G HA2 0.239 4.194 3.960 -0.007 0.000 0.324 142 G HA3 0.239 4.194 3.960 -0.007 0.000 0.324 142 G C 0.095 174.790 174.900 -0.343 0.000 1.249 142 G CA -0.222 44.509 45.100 -0.615 0.000 1.053 142 G HN 0.500 nan 8.290 nan 0.000 0.492 143 G N -1.708 107.024 108.800 -0.113 0.000 2.474 143 G HA2 0.895 4.850 3.960 -0.007 0.000 0.234 143 G HA3 0.895 4.850 3.960 -0.007 0.000 0.234 143 G C -0.643 174.247 174.900 -0.017 0.000 1.204 143 G CA 1.248 46.319 45.100 -0.047 0.000 0.939 143 G HN 2.476 nan 8.290 nan 0.000 0.491 144 A N -0.897 121.921 122.820 -0.004 0.000 2.515 144 A HA 0.870 5.186 4.320 -0.007 0.000 0.296 144 A C -1.366 176.216 177.584 -0.003 0.000 1.094 144 A CA -0.559 51.475 52.037 -0.005 0.000 0.718 144 A CB 1.419 20.412 19.000 -0.011 0.000 1.307 144 A HN 0.863 nan 8.150 nan 0.000 0.408 145 I N 1.551 122.117 120.570 -0.007 0.000 2.466 145 I HA 0.489 4.654 4.170 -0.007 0.000 0.289 145 I C -0.841 175.261 176.117 -0.024 0.000 1.026 145 I CA -0.449 60.841 61.300 -0.016 0.000 1.078 145 I CB 1.778 39.772 38.000 -0.010 0.000 1.249 145 I HN 0.675 nan 8.210 nan 0.000 0.429 146 L N 4.478 125.677 121.223 -0.041 0.000 2.333 146 L HA 0.800 5.136 4.340 -0.007 0.000 0.263 146 L C -2.805 174.029 176.870 -0.060 0.000 1.014 146 L CA -2.452 52.359 54.840 -0.047 0.000 0.820 146 L CB 1.130 43.155 42.059 -0.057 0.000 1.352 146 L HN 0.179 nan 8.230 nan 0.000 0.421 147 P HA 0.128 nan 4.420 nan 0.000 0.268 147 P C 0.064 177.306 177.300 -0.097 0.000 1.205 147 P CA 0.102 63.177 63.100 -0.042 0.000 0.771 147 P CB 0.664 32.356 31.700 -0.014 0.000 0.858 148 G N 1.084 109.835 108.800 -0.083 0.000 2.651 148 G HA2 0.120 4.076 3.960 -0.007 0.000 0.260 148 G HA3 0.120 4.076 3.960 -0.007 0.000 0.260 148 G C 0.476 175.330 174.900 -0.077 0.000 1.216 148 G CA -0.528 44.479 45.100 -0.156 0.000 0.913 148 G HN 0.364 nan 8.290 nan 0.000 0.535 149 F N -0.757 119.244 119.950 0.084 0.000 2.069 149 F HA -0.088 4.435 4.527 -0.006 0.000 0.298 149 F C 2.200 178.068 175.800 0.112 0.000 1.113 149 F CA 1.651 59.702 58.000 0.084 0.000 1.214 149 F CB -0.292 38.758 39.000 0.084 0.000 0.978 149 F HN 0.424 nan 8.300 nan 0.000 0.474 150 F N 0.306 120.392 119.950 0.227 0.000 2.206 150 F HA -0.184 4.338 4.527 -0.008 0.000 0.298 150 F C 2.452 178.335 175.800 0.138 0.000 1.090 150 F CA 1.238 59.330 58.000 0.152 0.000 1.323 150 F CB -0.355 38.707 39.000 0.103 0.000 1.028 150 F HN -0.079 nan 8.300 nan 0.000 0.492 151 M N -0.295 119.416 119.600 0.186 0.000 2.108 151 M HA -0.281 4.195 4.480 -0.007 0.000 0.261 151 M C 2.066 178.388 176.300 0.036 0.000 1.066 151 M CA 1.948 57.308 55.300 0.101 0.000 1.107 151 M CB -0.173 32.480 32.600 0.087 0.000 1.356 151 M HN 0.267 nan 8.290 nan 0.000 0.406 152 M N -0.360 119.261 119.600 0.035 0.000 2.077 152 M HA -0.167 4.309 4.480 -0.007 0.000 0.261 152 M C 2.176 178.474 176.300 -0.004 0.000 1.070 152 M CA 2.018 57.335 55.300 0.028 0.000 1.125 152 M CB -0.648 31.988 32.600 0.059 0.000 1.339 152 M HN 0.458 nan 8.290 nan 0.000 0.409 153 V N -2.591 117.296 119.914 -0.044 0.000 2.427 153 V HA -0.258 3.858 4.120 -0.007 0.000 0.248 153 V C 2.315 178.335 176.094 -0.123 0.000 1.051 153 V CA 2.025 64.277 62.300 -0.080 0.000 1.048 153 V CB -1.376 30.393 31.823 -0.090 0.000 0.666 153 V HN 0.522 nan 8.190 nan 0.000 0.456 154 H N 1.746 120.583 119.070 -0.388 0.000 2.389 154 H HA -0.117 4.435 4.556 -0.007 0.000 0.299 154 H C 2.533 177.849 175.328 -0.020 0.000 1.081 154 H CA 2.141 58.031 56.048 -0.264 0.000 1.345 154 H CB 0.034 29.494 29.762 -0.503 0.000 1.393 154 H HN 0.698 nan 8.280 nan 0.000 0.520 155 S N 0.264 115.959 115.700 -0.007 0.000 2.402 155 S HA -0.086 4.380 4.470 -0.007 0.000 0.229 155 S C 2.406 176.972 174.600 -0.057 0.000 1.021 155 S CA 0.831 59.016 58.200 -0.026 0.000 0.974 155 S CB -0.667 62.545 63.200 0.019 0.000 0.800 155 S HN 0.361 nan 8.310 nan 0.000 0.484 156 L N -0.287 120.921 121.223 -0.024 0.000 2.072 156 L HA 0.068 4.404 4.340 -0.007 0.000 0.205 156 L C 2.494 179.366 176.870 0.003 0.000 1.079 156 L CA 1.499 56.335 54.840 -0.006 0.000 0.752 156 L CB -0.581 41.490 42.059 0.020 0.000 0.906 156 L HN 0.337 nan 8.230 nan 0.000 0.436 157 F N 0.923 120.778 119.950 -0.159 0.000 2.075 157 F HA -0.210 4.312 4.527 -0.008 0.000 0.297 157 F C 2.632 178.321 175.800 -0.184 0.000 1.113 157 F CA 1.648 59.547 58.000 -0.168 0.000 1.218 157 F CB -0.263 38.613 39.000 -0.207 0.000 0.984 157 F HN -0.170 nan 8.300 nan 0.000 0.472 158 R N -0.503 119.673 120.500 -0.541 0.000 2.193 158 R HA 0.069 4.405 4.340 -0.007 0.000 0.213 158 R C 2.238 178.343 176.300 -0.326 0.000 1.055 158 R CA 0.766 56.510 56.100 -0.594 0.000 0.995 158 R CB -0.674 29.332 30.300 -0.490 0.000 0.893 158 R HN 0.460 nan 8.270 nan 0.000 0.459 159 G N 0.072 108.745 108.800 -0.211 0.000 2.985 159 G HA2 -0.053 3.902 3.960 -0.007 0.000 0.209 159 G HA3 -0.053 3.902 3.960 -0.007 0.000 0.209 159 G C 0.299 175.134 174.900 -0.107 0.000 1.165 159 G CA 0.376 45.400 45.100 -0.127 0.000 0.776 159 G HN 0.320 nan 8.290 nan 0.000 0.541 160 T N -4.359 110.118 114.554 -0.129 0.000 2.901 160 T HA 0.669 5.014 4.350 -0.007 0.000 0.293 160 T C 1.072 175.707 174.700 -0.109 0.000 1.084 160 T CA 0.099 62.146 62.100 -0.090 0.000 1.008 160 T CB 1.949 70.787 68.868 -0.050 0.000 1.170 160 T HN 0.070 nan 8.240 nan 0.000 0.509 161 A N 0.738 123.515 122.820 -0.071 0.000 1.930 161 A HA 0.168 4.484 4.320 -0.007 0.000 0.215 161 A C 2.083 179.645 177.584 -0.037 0.000 1.176 161 A CA 0.693 52.693 52.037 -0.063 0.000 0.632 161 A CB -0.476 18.499 19.000 -0.042 0.000 0.819 161 A HN 0.843 nan 8.150 nan 0.000 0.445 162 K N -0.735 119.656 120.400 -0.016 0.000 2.308 162 K HA 0.288 4.604 4.320 -0.007 0.000 0.197 162 K C -0.196 176.427 176.600 0.037 0.000 1.049 162 K CA -0.093 56.199 56.287 0.010 0.000 0.991 162 K CB 0.036 32.540 32.500 0.007 0.000 0.836 162 K HN 0.352 nan 8.250 nan 0.000 0.500 163 L N 4.049 125.297 121.223 0.042 0.000 2.367 163 L HA 0.198 4.534 4.340 -0.007 0.000 0.275 163 L C -2.083 174.904 176.870 0.194 0.000 1.129 163 L CA -1.948 52.942 54.840 0.083 0.000 0.839 163 L CB 0.105 42.202 42.059 0.063 0.000 1.133 163 L HN -0.042 nan 8.230 nan 0.000 0.453 164 P HA 0.158 nan 4.420 nan 0.000 0.280 164 P C -0.857 176.465 177.300 0.037 0.000 1.272 164 P CA -0.820 62.377 63.100 0.160 0.000 0.819 164 P CB 1.309 33.035 31.700 0.045 0.000 1.122 165 L N 1.632 122.632 121.223 -0.371 0.000 2.385 165 L HA 0.151 4.487 4.340 -0.007 0.000 0.281 165 L C -0.447 176.311 176.870 -0.187 0.000 1.106 165 L CA -0.043 54.518 54.840 -0.465 0.000 0.856 165 L CB -0.315 41.221 42.059 -0.870 0.000 1.186 165 L HN 0.033 nan 8.230 nan 0.000 0.453 166 V N 4.483 124.344 119.914 -0.089 0.000 2.539 166 V HA 0.301 4.417 4.120 -0.007 0.000 0.292 166 V C 0.252 176.351 176.094 0.008 0.000 1.045 166 V CA -0.845 61.440 62.300 -0.025 0.000 0.945 166 V CB 1.636 33.464 31.823 0.007 0.000 0.993 166 V HN 0.702 nan 8.190 nan 0.000 0.464 167 E N 2.291 122.506 120.200 0.026 0.000 2.373 167 E HA 0.225 4.570 4.350 -0.007 0.000 0.267 167 E C -0.689 175.937 176.600 0.042 0.000 1.032 167 E CA -0.125 56.307 56.400 0.053 0.000 0.889 167 E CB 1.224 30.944 29.700 0.033 0.000 0.984 167 E HN 0.440 nan 8.360 nan 0.000 0.425 168 V N 5.937 125.887 119.914 0.060 0.000 2.397 168 V HA 0.184 4.300 4.120 -0.007 0.000 0.262 168 V C 0.158 176.202 176.094 -0.084 0.000 1.047 168 V CA 0.264 62.561 62.300 -0.004 0.000 1.003 168 V CB -0.201 31.644 31.823 0.037 0.000 1.037 168 V HN 0.544 nan 8.190 nan 0.000 0.480 169 K N 7.506 127.842 120.400 -0.108 0.000 2.571 169 K HA 0.424 4.739 4.320 -0.007 0.000 0.252 169 K C -2.995 173.517 176.600 -0.148 0.000 0.956 169 K CA -1.664 54.552 56.287 -0.118 0.000 0.822 169 K CB 2.894 35.362 32.500 -0.053 0.000 1.286 169 K HN 0.290 nan 8.250 nan 0.000 0.439 170 P HA -0.036 nan 4.420 nan 0.000 0.265 170 P C -0.862 176.280 177.300 -0.262 0.000 1.187 170 P CA -0.052 62.912 63.100 -0.226 0.000 0.766 170 P CB 0.691 32.260 31.700 -0.219 0.000 0.820 171 A N 2.839 125.426 122.820 -0.387 0.000 2.366 171 A HA 0.260 4.575 4.320 -0.007 0.000 0.272 171 A C 0.701 177.818 177.584 -0.779 0.000 1.135 171 A CA -0.427 51.099 52.037 -0.852 0.000 0.804 171 A CB -0.091 18.307 19.000 -1.002 0.000 1.064 171 A HN 0.600 nan 8.150 nan 0.000 0.499 172 D N 1.220 121.143 120.400 -0.796 0.000 2.615 172 D HA 0.311 4.947 4.640 -0.007 0.000 0.236 172 D C -0.512 175.679 176.300 -0.183 0.000 1.233 172 D CA -0.124 53.673 54.000 -0.337 0.000 0.829 172 D CB -0.642 40.091 40.800 -0.112 0.000 1.024 172 D HN 0.287 nan 8.370 nan 0.000 0.490 173 F N -3.274 116.682 119.950 0.010 0.000 2.643 173 F HA 0.462 4.990 4.527 0.003 0.000 0.314 173 F C 0.772 176.590 175.800 0.031 0.000 1.096 173 F CA -1.623 56.387 58.000 0.017 0.000 0.953 173 F CB 1.130 40.138 39.000 0.012 0.000 1.345 173 F HN -0.270 nan 8.300 nan 0.000 0.468 174 V N 0.950 121.026 119.914 0.269 0.000 2.535 174 V HA 0.171 4.287 4.120 -0.007 0.000 0.246 174 V C 0.052 176.275 176.094 0.216 0.000 1.045 174 V CA 1.529 63.935 62.300 0.178 0.000 1.058 174 V CB 0.477 32.369 31.823 0.114 0.000 0.689 174 V HN 0.752 nan 8.190 nan 0.000 0.461 175 V N -1.669 118.403 119.914 0.263 0.000 2.808 175 V HA 0.895 5.011 4.120 -0.007 0.000 0.308 175 V C 0.114 176.289 176.094 0.136 0.000 1.099 175 V CA -0.283 62.135 62.300 0.196 0.000 0.920 175 V CB 0.755 32.630 31.823 0.086 0.000 1.014 175 V HN 0.218 nan 8.190 nan 0.000 0.425 176 G N 2.260 111.119 108.800 0.099 0.000 2.442 176 G HA2 0.446 4.402 3.960 -0.007 0.000 0.249 176 G HA3 0.446 4.402 3.960 -0.007 0.000 0.249 176 G C 0.349 175.126 174.900 -0.204 0.000 1.263 176 G CA -0.471 44.511 45.100 -0.197 0.000 0.846 176 G HN 0.796 nan 8.290 nan 0.000 0.555 177 K N 0.319 120.528 120.400 -0.318 0.000 2.355 177 K HA 0.136 4.451 4.320 -0.007 0.000 0.198 177 K C -0.094 176.426 176.600 -0.134 0.000 1.039 177 K CA 0.255 56.428 56.287 -0.192 0.000 1.075 177 K CB 0.823 33.200 32.500 -0.205 0.000 0.870 177 K HN 0.815 nan 8.250 nan 0.000 0.540 178 D N -2.354 117.965 120.400 -0.136 0.000 2.652 178 D HA 0.140 4.775 4.640 -0.007 0.000 0.285 178 D C 0.750 177.024 176.300 -0.043 0.000 1.173 178 D CA -0.579 53.376 54.000 -0.074 0.000 0.981 178 D CB 0.355 41.115 40.800 -0.067 0.000 1.440 178 D HN -0.311 nan 8.370 nan 0.000 0.485 179 T N -0.566 113.978 114.554 -0.016 0.000 2.684 179 T HA -0.182 4.164 4.350 -0.007 0.000 0.267 179 T C 1.440 176.152 174.700 0.021 0.000 1.036 179 T CA 2.035 64.138 62.100 0.006 0.000 1.148 179 T CB -0.311 68.564 68.868 0.012 0.000 0.863 179 T HN 0.604 nan 8.240 nan 0.000 0.436 180 E N 0.774 120.984 120.200 0.017 0.000 2.051 180 E HA -0.162 4.184 4.350 -0.007 0.000 0.192 180 E C 2.238 178.883 176.600 0.074 0.000 0.991 180 E CA 1.184 57.605 56.400 0.035 0.000 0.799 180 E CB 0.010 29.724 29.700 0.024 0.000 0.748 180 E HN 0.570 nan 8.360 nan 0.000 0.449 181 E N -0.044 120.188 120.200 0.052 0.000 2.110 181 E HA -0.184 4.161 4.350 -0.007 0.000 0.193 181 E C 1.912 178.641 176.600 0.216 0.000 0.988 181 E CA 1.065 57.547 56.400 0.137 0.000 0.804 181 E CB -0.075 29.453 29.700 -0.285 0.000 0.745 181 E HN 0.229 nan 8.360 nan 0.000 0.458 182 N N 0.779 119.537 118.700 0.097 0.000 2.069 182 N HA -0.149 4.586 4.740 -0.007 0.000 0.191 182 N C 1.774 177.355 175.510 0.118 0.000 1.031 182 N CA 1.092 54.206 53.050 0.107 0.000 0.852 182 N CB -0.118 38.402 38.487 0.055 0.000 1.018 182 N HN 0.133 nan 8.380 nan 0.000 0.423 183 I N 0.341 120.968 120.570 0.095 0.000 2.252 183 I HA -0.206 3.959 4.170 -0.007 0.000 0.245 183 I C 2.196 178.368 176.117 0.091 0.000 1.102 183 I CA 0.920 62.269 61.300 0.081 0.000 1.385 183 I CB -0.157 37.879 38.000 0.059 0.000 1.064 183 I HN 0.104 nan 8.210 nan 0.000 0.414 184 R N 0.304 120.869 120.500 0.108 0.000 2.083 184 R HA -0.203 4.133 4.340 -0.007 0.000 0.237 184 R C 2.304 178.636 176.300 0.054 0.000 1.137 184 R CA 1.415 57.563 56.100 0.080 0.000 0.951 184 R CB -0.540 29.825 30.300 0.108 0.000 0.851 184 R HN 0.218 nan 8.270 nan 0.000 0.434 185 L N 0.271 121.563 121.223 0.115 0.000 2.017 185 L HA -0.048 4.288 4.340 -0.007 0.000 0.208 185 L C 2.140 179.069 176.870 0.098 0.000 1.073 185 L CA 2.212 57.101 54.840 0.083 0.000 0.745 185 L CB -0.936 41.245 42.059 0.204 0.000 0.894 185 L HN 0.205 nan 8.230 nan 0.000 0.432 186 G N -1.504 107.363 108.800 0.113 0.000 2.402 186 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.216 186 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.216 186 G C 1.429 176.395 174.900 0.110 0.000 1.162 186 G CA 0.995 46.160 45.100 0.109 0.000 0.777 186 G HN 0.329 nan 8.290 nan 0.000 0.539 187 V N 0.083 120.061 119.914 0.107 0.000 2.300 187 V HA -0.059 4.057 4.120 -0.007 0.000 0.241 187 V C 2.909 179.128 176.094 0.208 0.000 1.034 187 V CA 1.313 63.698 62.300 0.143 0.000 1.021 187 V CB 0.003 31.910 31.823 0.139 0.000 0.662 187 V HN 0.223 nan 8.190 nan 0.000 0.458 188 V N 0.486 120.476 119.914 0.126 0.000 2.302 188 V HA -0.149 3.966 4.120 -0.007 0.000 0.243 188 V C 2.084 178.199 176.094 0.035 0.000 1.036 188 V CA 1.981 64.320 62.300 0.065 0.000 1.020 188 V CB -0.880 30.817 31.823 -0.210 0.000 0.657 188 V HN 0.540 nan 8.190 nan 0.000 0.453 189 N N 0.792 119.454 118.700 -0.064 0.000 2.142 189 N HA -0.116 4.620 4.740 -0.007 0.000 0.186 189 N C 1.956 177.369 175.510 -0.163 0.000 1.023 189 N CA 1.425 54.354 53.050 -0.202 0.000 0.852 189 N CB -0.300 38.080 38.487 -0.178 0.000 0.998 189 N HN 0.532 nan 8.380 nan 0.000 0.424 190 G N 1.068 109.921 108.800 0.088 0.000 2.446 190 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.217 190 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.217 190 G C 1.686 176.679 174.900 0.156 0.000 1.168 190 G CA 0.892 46.118 45.100 0.209 0.000 0.771 190 G HN 0.233 nan 8.290 nan 0.000 0.551 191 S N -0.034 115.742 115.700 0.127 0.000 2.399 191 S HA -0.080 4.385 4.470 -0.007 0.000 0.231 191 S C 2.449 177.090 174.600 0.068 0.000 1.022 191 S CA 1.015 59.267 58.200 0.087 0.000 0.983 191 S CB -0.135 63.099 63.200 0.057 0.000 0.803 191 S HN 0.190 nan 8.310 nan 0.000 0.480 192 V N 0.599 120.542 119.914 0.049 0.000 2.358 192 V HA -0.192 3.924 4.120 -0.007 0.000 0.246 192 V C 1.814 177.895 176.094 -0.022 0.000 1.047 192 V CA 1.582 63.864 62.300 -0.030 0.000 1.035 192 V CB -0.832 30.902 31.823 -0.149 0.000 0.658 192 V HN 0.556 nan 8.190 nan 0.000 0.452 193 Y N 0.266 120.593 120.300 0.046 0.000 2.224 193 Y HA -0.192 4.353 4.550 -0.008 0.000 0.289 193 Y C 2.571 178.485 175.900 0.023 0.000 1.146 193 Y CA 0.920 59.038 58.100 0.029 0.000 1.182 193 Y CB -0.417 38.058 38.460 0.025 0.000 0.983 193 Y HN 0.236 nan 8.280 nan 0.000 0.524 194 A N 0.363 123.291 122.820 0.180 0.000 1.877 194 A HA -0.185 4.131 4.320 -0.007 0.000 0.216 194 A C 2.164 179.786 177.584 0.063 0.000 1.186 194 A CA 1.589 53.684 52.037 0.097 0.000 0.620 194 A CB -1.065 17.972 19.000 0.062 0.000 0.822 194 A HN 0.468 nan 8.150 nan 0.000 0.443 195 L N -0.812 120.441 121.223 0.050 0.000 2.046 195 L HA -0.204 4.131 4.340 -0.007 0.000 0.208 195 L C 2.595 179.491 176.870 0.044 0.000 1.077 195 L CA 1.698 56.556 54.840 0.030 0.000 0.747 195 L CB -0.605 41.463 42.059 0.015 0.000 0.896 195 L HN 0.455 nan 8.230 nan 0.000 0.432 196 E N -0.095 120.147 120.200 0.070 0.000 2.153 196 E HA -0.179 4.167 4.350 -0.007 0.000 0.194 196 E C 2.199 178.840 176.600 0.068 0.000 0.988 196 E CA 0.992 57.438 56.400 0.077 0.000 0.811 196 E CB -0.262 29.507 29.700 0.114 0.000 0.746 196 E HN 0.581 nan 8.360 nan 0.000 0.466 197 G N 1.049 109.893 108.800 0.072 0.000 2.394 197 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.214 197 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.214 197 G C 1.584 176.506 174.900 0.036 0.000 1.176 197 G CA 0.388 45.518 45.100 0.051 0.000 0.786 197 G HN 0.096 nan 8.290 nan 0.000 0.533 198 I N 0.565 121.154 120.570 0.032 0.000 2.179 198 I HA -0.118 4.047 4.170 -0.007 0.000 0.242 198 I C 2.646 178.774 176.117 0.019 0.000 1.088 198 I CA 0.794 62.106 61.300 0.020 0.000 1.357 198 I CB -0.147 37.858 38.000 0.010 0.000 1.051 198 I HN 0.135 nan 8.210 nan 0.000 0.409 199 I N 0.469 121.051 120.570 0.019 0.000 2.179 199 I HA -0.234 3.931 4.170 -0.007 0.000 0.242 199 I C 2.676 178.811 176.117 0.030 0.000 1.088 199 I CA 1.705 63.015 61.300 0.017 0.000 1.357 199 I CB -0.969 37.042 38.000 0.019 0.000 1.051 199 I HN 0.282 nan 8.210 nan 0.000 0.409 200 G N 0.599 109.420 108.800 0.035 0.000 2.440 200 G HA2 -0.326 3.629 3.960 -0.007 0.000 0.218 200 G HA3 -0.326 3.629 3.960 -0.007 0.000 0.218 200 G C 1.739 176.661 174.900 0.037 0.000 1.154 200 G CA 0.916 46.037 45.100 0.036 0.000 0.767 200 G HN 0.192 nan 8.290 nan 0.000 0.552 201 R N 0.575 121.097 120.500 0.037 0.000 2.092 201 R HA 0.139 4.475 4.340 -0.007 0.000 0.231 201 R C 2.453 178.794 176.300 0.068 0.000 1.119 201 R CA 0.955 57.079 56.100 0.040 0.000 0.970 201 R CB -0.688 29.632 30.300 0.033 0.000 0.864 201 R HN 0.448 nan 8.270 nan 0.000 0.440 202 I N 0.472 121.088 120.570 0.076 0.000 2.179 202 I HA -0.277 3.888 4.170 -0.007 0.000 0.242 202 I C 1.984 178.208 176.117 0.180 0.000 1.088 202 I CA 1.545 62.925 61.300 0.133 0.000 1.357 202 I CB -0.193 37.830 38.000 0.038 0.000 1.051 202 I HN 0.152 nan 8.210 nan 0.000 0.409 203 K N 0.424 120.884 120.400 0.099 0.000 2.283 203 K HA -0.173 4.143 4.320 -0.007 0.000 0.202 203 K C 1.862 178.503 176.600 0.067 0.000 1.048 203 K CA 1.048 57.387 56.287 0.086 0.000 0.948 203 K CB -0.102 32.430 32.500 0.053 0.000 0.742 203 K HN 0.389 nan 8.250 nan 0.000 0.458 204 E N 0.174 120.405 120.200 0.051 0.000 2.204 204 E HA -0.125 4.220 4.350 -0.007 0.000 0.194 204 E C 1.576 178.167 176.600 -0.016 0.000 0.989 204 E CA 0.908 57.319 56.400 0.017 0.000 0.824 204 E CB 0.303 30.010 29.700 0.012 0.000 0.756 204 E HN 0.056 nan 8.360 nan 0.000 0.477 205 V N -0.861 119.041 119.914 -0.019 0.000 3.263 205 V HA -0.033 4.082 4.120 -0.007 0.000 0.248 205 V C 0.644 176.518 176.094 -0.367 0.000 1.145 205 V CA 0.800 62.976 62.300 -0.207 0.000 1.107 205 V CB 0.074 31.735 31.823 -0.270 0.000 0.797 205 V HN 0.236 nan 8.190 nan 0.000 0.467 206 Y N 0.267 120.560 120.300 -0.012 0.000 2.527 206 Y HA 0.601 5.147 4.550 -0.007 0.000 0.247 206 Y C 1.261 177.158 175.900 -0.004 0.000 1.138 206 Y CA 0.230 58.323 58.100 -0.012 0.000 1.228 206 Y CB 0.918 39.366 38.460 -0.020 0.000 1.252 206 Y HN 0.270 nan 8.280 nan 0.000 0.531 207 G N 0.804 109.669 108.800 0.109 0.000 2.757 207 G HA2 -0.267 3.688 3.960 -0.007 0.000 0.638 207 G HA3 -0.267 3.688 3.960 -0.007 0.000 0.638 207 G C -0.963 173.980 174.900 0.071 0.000 1.344 207 G CA -0.536 44.605 45.100 0.070 0.000 0.855 207 G HN 0.140 nan 8.290 nan 0.000 0.537 208 D N 0.327 120.758 120.400 0.051 0.000 2.540 208 D HA 0.336 4.972 4.640 -0.007 0.000 0.237 208 D C 0.836 177.166 176.300 0.050 0.000 1.181 208 D CA -0.229 53.798 54.000 0.045 0.000 1.119 208 D CB -0.367 40.453 40.800 0.034 0.000 1.119 208 D HN 0.380 nan 8.370 nan 0.000 0.498 209 L N 4.345 125.598 121.223 0.051 0.000 2.416 209 L HA 0.298 4.634 4.340 -0.007 0.000 0.272 209 L C -1.662 175.234 176.870 0.043 0.000 1.161 209 L CA -1.970 52.898 54.840 0.047 0.000 0.845 209 L CB 0.231 42.298 42.059 0.015 0.000 1.119 209 L HN 0.270 nan 8.230 nan 0.000 0.464 210 P HA 0.084 nan 4.420 nan 0.000 0.268 210 P C -0.725 176.600 177.300 0.042 0.000 1.205 210 P CA -0.163 62.984 63.100 0.078 0.000 0.771 210 P CB 0.795 32.576 31.700 0.136 0.000 0.858 211 V N 3.873 123.812 119.914 0.042 0.000 2.435 211 V HA 0.256 4.371 4.120 -0.007 0.000 0.290 211 V C 0.351 176.476 176.094 0.051 0.000 1.030 211 V CA -0.608 61.707 62.300 0.025 0.000 0.881 211 V CB 1.941 33.796 31.823 0.053 0.000 0.983 211 V HN 0.262 nan 8.190 nan 0.000 0.445 212 V N 6.258 126.166 119.914 -0.010 0.000 2.459 212 V HA 0.500 4.616 4.120 -0.007 0.000 0.295 212 V C -0.215 175.868 176.094 -0.019 0.000 1.029 212 V CA -0.583 61.707 62.300 -0.016 0.000 0.874 212 V CB 1.745 33.540 31.823 -0.047 0.000 0.985 212 V HN 0.600 nan 8.190 nan 0.000 0.438 213 L N 3.984 125.199 121.223 -0.013 0.000 2.307 213 L HA 0.776 5.111 4.340 -0.007 0.000 0.284 213 L C 0.115 176.929 176.870 -0.093 0.000 1.023 213 L CA 0.095 54.928 54.840 -0.012 0.000 0.810 213 L CB 1.940 44.003 42.059 0.007 0.000 1.231 213 L HN 0.801 nan 8.230 nan 0.000 0.423 214 T N 1.127 115.630 114.554 -0.086 0.000 2.731 214 T HA 0.794 5.139 4.350 -0.007 0.000 0.300 214 T C -0.733 173.926 174.700 -0.069 0.000 1.283 214 T CA 0.228 62.229 62.100 -0.165 0.000 1.005 214 T CB 1.867 70.649 68.868 -0.144 0.000 1.420 214 T HN 1.057 nan 8.240 nan 0.000 0.503 215 G N -0.556 108.196 108.800 -0.081 0.000 2.675 215 G HA2 0.242 4.197 3.960 -0.007 0.000 0.686 215 G HA3 0.242 4.197 3.960 -0.007 0.000 0.686 215 G C 0.805 175.713 174.900 0.014 0.000 1.215 215 G CA 0.018 45.103 45.100 -0.024 0.000 0.777 215 G HN 1.413 nan 8.290 nan 0.000 0.638 216 G N -0.507 108.307 108.800 0.023 0.000 2.462 216 G HA2 -0.011 3.945 3.960 -0.007 0.000 0.220 216 G HA3 -0.011 3.945 3.960 -0.007 0.000 0.220 216 G C 1.348 176.302 174.900 0.089 0.000 1.121 216 G CA 1.806 46.930 45.100 0.040 0.000 0.758 216 G HN 0.729 nan 8.290 nan 0.000 0.559 217 Q N 0.688 120.570 119.800 0.136 0.000 2.319 217 Q HA 0.075 4.410 4.340 -0.007 0.000 0.202 217 Q C 2.523 178.677 176.000 0.257 0.000 0.896 217 Q CA 0.801 56.737 55.803 0.223 0.000 0.942 217 Q CB 0.331 29.292 28.738 0.372 0.000 1.083 217 Q HN 0.635 nan 8.270 nan 0.000 0.510 218 S N 0.494 116.321 115.700 0.212 0.000 2.406 218 S HA -0.078 4.388 4.470 -0.007 0.000 0.228 218 S C 1.726 176.424 174.600 0.163 0.000 1.020 218 S CA 0.515 58.855 58.200 0.233 0.000 0.965 218 S CB -0.023 63.348 63.200 0.284 0.000 0.798 218 S HN 0.255 nan 8.310 nan 0.000 0.488 219 K N 1.531 122.028 120.400 0.161 0.000 2.063 219 K HA -0.088 4.227 4.320 -0.007 0.000 0.208 219 K C 2.072 178.626 176.600 -0.076 0.000 1.048 219 K CA 1.800 58.105 56.287 0.030 0.000 0.928 219 K CB -0.783 31.763 32.500 0.076 0.000 0.713 219 K HN 0.720 nan 8.250 nan 0.000 0.442 220 I N -2.706 117.826 120.570 -0.063 0.000 3.291 220 I HA -0.054 4.112 4.170 -0.007 0.000 0.279 220 I C 1.412 177.434 176.117 -0.159 0.000 1.294 220 I CA 0.905 62.130 61.300 -0.125 0.000 1.428 220 I CB 0.364 38.265 38.000 -0.165 0.000 1.070 220 I HN -0.208 nan 8.210 nan 0.000 0.478 221 V N 0.831 120.674 119.914 -0.119 0.000 3.398 221 V HA 0.065 4.181 4.120 -0.007 0.000 0.298 221 V C 2.101 178.153 176.094 -0.071 0.000 1.496 221 V CA 0.439 62.682 62.300 -0.095 0.000 1.044 221 V CB 0.158 31.970 31.823 -0.019 0.000 0.880 221 V HN 0.533 nan 8.190 nan 0.000 0.443 222 K N -0.284 120.037 120.400 -0.131 0.000 2.209 222 K HA -0.121 4.194 4.320 -0.007 0.000 0.204 222 K C 0.919 177.513 176.600 -0.010 0.000 1.048 222 K CA 1.894 58.078 56.287 -0.172 0.000 0.940 222 K CB -0.112 32.075 32.500 -0.522 0.000 0.729 222 K HN 0.274 nan 8.250 nan 0.000 0.451 223 D N 0.333 120.699 120.400 -0.058 0.000 2.336 223 D HA 0.065 4.701 4.640 -0.007 0.000 0.229 223 D C 1.167 177.444 176.300 -0.038 0.000 1.061 223 D CA 0.662 54.639 54.000 -0.038 0.000 0.875 223 D CB 0.279 41.040 40.800 -0.065 0.000 0.904 223 D HN 0.424 nan 8.370 nan 0.000 0.525 224 M N -0.541 119.037 119.600 -0.037 0.000 2.379 224 M HA 0.225 4.701 4.480 -0.007 0.000 0.265 224 M C 0.457 176.746 176.300 -0.018 0.000 1.095 224 M CA 0.284 55.552 55.300 -0.053 0.000 1.075 224 M CB 1.503 34.043 32.600 -0.101 0.000 1.443 224 M HN -0.207 nan 8.290 nan 0.000 0.519 225 I N 0.945 121.537 120.570 0.037 0.000 2.404 225 I HA 0.294 4.460 4.170 -0.007 0.000 0.293 225 I C 0.114 176.320 176.117 0.150 0.000 0.992 225 I CA -0.964 60.383 61.300 0.078 0.000 1.149 225 I CB 1.468 39.518 38.000 0.083 0.000 1.315 225 I HN -0.042 nan 8.210 nan 0.000 0.446 226 K N 7.159 127.610 120.400 0.085 0.000 2.412 226 K HA 0.144 4.459 4.320 -0.007 0.000 0.284 226 K C -0.723 175.939 176.600 0.104 0.000 1.046 226 K CA 0.217 56.528 56.287 0.041 0.000 0.999 226 K CB 0.193 32.702 32.500 0.015 0.000 0.941 226 K HN 0.713 nan 8.250 nan 0.000 0.474 227 H N 1.248 120.322 119.070 0.007 0.000 2.996 227 H HA 0.264 4.816 4.556 -0.007 0.000 0.368 227 H C -0.617 174.722 175.328 0.019 0.000 1.185 227 H CA -0.668 55.391 56.048 0.018 0.000 1.160 227 H CB 1.278 31.065 29.762 0.041 0.000 1.820 227 H HN 0.349 nan 8.280 nan 0.000 0.547 228 E N 1.709 121.950 120.200 0.069 0.000 2.307 228 E HA 0.316 4.662 4.350 -0.007 0.000 0.195 228 E C 0.075 176.726 176.600 0.085 0.000 0.975 228 E CA 0.481 56.895 56.400 0.024 0.000 0.878 228 E CB 0.699 30.418 29.700 0.032 0.000 0.845 228 E HN 0.508 nan 8.360 nan 0.000 0.488 229 I N 0.229 120.889 120.570 0.149 0.000 2.498 229 I HA 0.299 4.464 4.170 -0.007 0.000 0.290 229 I C -1.236 175.024 176.117 0.239 0.000 1.032 229 I CA -1.033 60.316 61.300 0.081 0.000 1.073 229 I CB 1.973 39.799 38.000 -0.290 0.000 1.251 229 I HN -0.165 nan 8.210 nan 0.000 0.426 230 F N 5.896 125.885 119.950 0.066 0.000 2.445 230 F HA 0.505 5.028 4.527 -0.007 0.000 0.348 230 F C -0.908 174.890 175.800 -0.003 0.000 1.125 230 F CA -0.555 57.425 58.000 -0.034 0.000 0.983 230 F CB 0.878 39.864 39.000 -0.024 0.000 1.198 230 F HN 0.321 nan 8.300 nan 0.000 0.436 231 D N 5.146 125.246 120.400 -0.500 0.000 2.346 231 D HA 0.153 4.789 4.640 -0.007 0.000 0.255 231 D C 0.398 176.437 176.300 -0.435 0.000 1.276 231 D CA -0.064 53.730 54.000 -0.343 0.000 0.941 231 D CB 0.858 41.642 40.800 -0.027 0.000 1.199 231 D HN 0.706 nan 8.370 nan 0.000 0.537 232 E N 0.967 120.825 120.200 -0.570 0.000 2.472 232 E HA -0.096 4.250 4.350 -0.007 0.000 0.200 232 E C 0.169 176.620 176.600 -0.247 0.000 1.046 232 E CA 0.580 56.739 56.400 -0.402 0.000 0.871 232 E CB 0.518 30.014 29.700 -0.341 0.000 0.806 232 E HN 0.389 nan 8.360 nan 0.000 0.533 233 D N 0.025 120.288 120.400 -0.229 0.000 2.369 233 D HA 0.002 4.638 4.640 -0.007 0.000 0.211 233 D C 1.616 177.774 176.300 -0.238 0.000 1.077 233 D CA -0.081 53.755 54.000 -0.273 0.000 0.842 233 D CB 0.341 40.941 40.800 -0.333 0.000 0.947 233 D HN 0.096 nan 8.370 nan 0.000 0.509 234 L N 0.926 122.076 121.223 -0.123 0.000 2.013 234 L HA -0.228 4.108 4.340 -0.007 0.000 0.212 234 L C 2.093 178.947 176.870 -0.027 0.000 1.073 234 L CA 1.799 56.629 54.840 -0.016 0.000 0.753 234 L CB -0.780 41.301 42.059 0.036 0.000 0.890 234 L HN -0.041 nan 8.230 nan 0.000 0.432 235 T N -0.220 114.294 114.554 -0.066 0.000 2.674 235 T HA -0.153 4.193 4.350 -0.007 0.000 0.265 235 T C 1.960 176.616 174.700 -0.072 0.000 1.039 235 T CA 1.560 63.626 62.100 -0.056 0.000 1.150 235 T CB -0.294 68.531 68.868 -0.072 0.000 0.864 235 T HN 0.160 nan 8.240 nan 0.000 0.427 236 I N 1.550 122.030 120.570 -0.150 0.000 2.264 236 I HA -0.142 4.024 4.170 -0.007 0.000 0.248 236 I C 2.291 178.300 176.117 -0.180 0.000 1.111 236 I CA 1.481 62.668 61.300 -0.188 0.000 1.382 236 I CB -0.913 36.891 38.000 -0.325 0.000 1.060 236 I HN 0.310 nan 8.210 nan 0.000 0.418 237 K N 0.348 120.592 120.400 -0.261 0.000 2.097 237 K HA -0.131 4.185 4.320 -0.007 0.000 0.206 237 K C 2.167 178.893 176.600 0.210 0.000 1.049 237 K CA 1.410 57.673 56.287 -0.040 0.000 0.933 237 K CB -0.513 31.998 32.500 0.018 0.000 0.717 237 K HN 0.436 nan 8.250 nan 0.000 0.442 238 G N 0.777 109.677 108.800 0.165 0.000 2.418 238 G HA2 -0.211 3.744 3.960 -0.007 0.000 0.217 238 G HA3 -0.211 3.744 3.960 -0.007 0.000 0.217 238 G C 1.550 176.558 174.900 0.180 0.000 1.158 238 G CA 0.765 45.987 45.100 0.204 0.000 0.771 238 G HN 0.095 nan 8.290 nan 0.000 0.545 239 V N -0.033 119.943 119.914 0.103 0.000 2.295 239 V HA -0.226 3.890 4.120 -0.007 0.000 0.246 239 V C 2.273 178.444 176.094 0.129 0.000 1.049 239 V CA 1.908 64.254 62.300 0.077 0.000 1.024 239 V CB -0.818 31.029 31.823 0.040 0.000 0.648 239 V HN 0.498 nan 8.190 nan 0.000 0.447 240 Y N 0.514 120.877 120.300 0.105 0.000 2.097 240 Y HA -0.291 4.254 4.550 -0.007 0.000 0.282 240 Y C 2.807 178.726 175.900 0.031 0.000 1.152 240 Y CA 2.257 60.441 58.100 0.141 0.000 1.136 240 Y CB -0.425 38.122 38.460 0.145 0.000 0.975 240 Y HN 0.320 nan 8.280 nan 0.000 0.498 241 H N -1.159 118.002 119.070 0.151 0.000 2.353 241 H HA -0.192 4.360 4.556 -0.007 0.000 0.300 241 H C 2.169 177.446 175.328 -0.085 0.000 1.090 241 H CA 1.835 57.892 56.048 0.015 0.000 1.327 241 H CB -0.977 28.876 29.762 0.152 0.000 1.383 241 H HN 0.510 nan 8.280 nan 0.000 0.508 242 F N 0.929 120.866 119.950 -0.022 0.000 2.102 242 F HA -0.225 4.298 4.527 -0.007 0.000 0.298 242 F C 2.419 178.062 175.800 -0.262 0.000 1.105 242 F CA 1.451 59.395 58.000 -0.093 0.000 1.239 242 F CB -0.438 38.526 39.000 -0.060 0.000 0.991 242 F HN 0.079 nan 8.300 nan 0.000 0.474 243 C N -0.730 118.389 119.300 -0.303 0.000 2.519 243 C HA 0.050 4.505 4.460 -0.007 0.000 0.281 243 C C 2.004 176.363 174.990 -1.052 0.000 1.331 243 C CA 0.338 58.884 59.018 -0.786 0.000 1.725 243 C CB -1.237 25.769 27.740 -1.223 0.000 2.079 243 C HN 0.457 nan 8.230 nan 0.000 0.496 244 F N 0.728 120.350 119.950 -0.546 0.000 2.706 244 F HA 0.451 4.973 4.527 -0.007 0.000 0.313 244 F C 1.399 176.792 175.800 -0.678 0.000 1.096 244 F CA 0.333 57.873 58.000 -0.765 0.000 1.219 244 F CB -0.787 37.452 39.000 -1.269 0.000 1.051 244 F HN 0.346 nan 8.300 nan 0.000 0.568 245 G N 0.000 108.555 108.800 -0.409 0.000 5.446 245 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 245 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 245 G CA 0.000 44.999 45.100 -0.168 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925